The Drug-Drug Interactions Ontology

Last uploaded: February 11, 2016
Preferred Name

saquinavir

Synonyms

C38H50N6O5

saquinavir

N(1)-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N(2)-(quinolin-2-ylcarbonyl)-L-aspartamide

Fortovase

(2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide

ID

http://purl.obolibrary.org/obo/CHEBI_63621

AHFScode

08:18.08.08

altId

CHEBI:9028

ATCCode

J05AE01

CASRN

127779-20-8

DBBrand

fortovase

roc

invirase

DBname

saquinavir

DBSynonym

sqv

saquinavir mesylate

Definition

An aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N(2)(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease.

has effect

http://purl.obolibrary.org/obo/OAE_0000238

http://purl.obolibrary.org/obo/OAE_0000388

http://purl.obolibrary.org/obo/OAE_0000424

http://purl.obolibrary.org/obo/OAE_0000453

http://purl.obolibrary.org/obo/OAE_0001373

http://purl.obolibrary.org/obo/OAE_0000597

http://purl.obolibrary.org/obo/OAE_0000081

http://purl.obolibrary.org/obo/OAE_0000303

http://purl.obolibrary.org/obo/OAE_0000557

http://purl.obolibrary.org/obo/OAE_0000905

http://purl.obolibrary.org/obo/OAE_0001098

http://purl.obolibrary.org/obo/OAE_0000377

http://purl.obolibrary.org/obo/OAE_0000391

http://purl.obolibrary.org/obo/OAE_0000839

http://purl.obolibrary.org/obo/OAE_0000376

http://purl.obolibrary.org/obo/OAE_0000596

http://purl.obolibrary.org/obo/OAE_0000406

http://purl.obolibrary.org/obo/OAE_0000650

http://purl.obolibrary.org/obo/OAE_0000561

http://purl.obolibrary.org/obo/OAE_0001046

http://purl.obolibrary.org/obo/OAE_0000411

http://purl.obolibrary.org/obo/OAE_0000443

http://purl.obolibrary.org/obo/OAE_0000921

http://purl.obolibrary.org/obo/OAE_0000512

http://purl.obolibrary.org/obo/OAE_0000308

http://purl.obolibrary.org/obo/OAE_0001449

http://purl.obolibrary.org/obo/OAE_0001360

http://purl.obolibrary.org/obo/OAE_0000801

http://purl.obolibrary.org/obo/OAE_0001369

http://purl.obolibrary.org/obo/OAE_0000567

http://purl.obolibrary.org/obo/OAE_0000549

http://purl.obolibrary.org/obo/OAE_0000415

http://purl.obolibrary.org/obo/OAE_0000195

http://purl.obolibrary.org/obo/OAE_0000545

http://purl.obolibrary.org/obo/OAE_0000373

http://purl.obolibrary.org/obo/OAE_0000418

http://purl.obolibrary.org/obo/OAE_0001013

http://purl.obolibrary.org/obo/OAE_0000210

http://purl.obolibrary.org/obo/OAE_0000319

http://purl.obolibrary.org/obo/OAE_0000021

http://purl.obolibrary.org/obo/OAE_0001448

http://purl.obolibrary.org/obo/OAE_0000205

http://purl.obolibrary.org/obo/OAE_0001268

http://purl.obolibrary.org/obo/OAE_0000317

http://purl.obolibrary.org/obo/OAE_0000482

http://purl.obolibrary.org/obo/OAE_0000333

http://purl.obolibrary.org/obo/OAE_0000805

http://purl.obolibrary.org/obo/OAE_0000382

http://purl.obolibrary.org/obo/OAE_0000250

http://purl.obolibrary.org/obo/OAE_0000365

http://purl.obolibrary.org/obo/OAE_0000600

http://purl.obolibrary.org/obo/OAE_0000310

http://purl.obolibrary.org/obo/OAE_0000050

http://purl.obolibrary.org/obo/OAE_0000426

http://purl.obolibrary.org/obo/OAE_0000476

http://purl.obolibrary.org/obo/OAE_0000608

http://purl.obolibrary.org/obo/OAE_0000403

http://purl.obolibrary.org/obo/OAE_0000103

http://purl.obolibrary.org/obo/OAE_0001055

http://purl.obolibrary.org/obo/OAE_0001063

http://purl.obolibrary.org/obo/OAE_0000601

http://purl.obolibrary.org/obo/OAE_0000375

http://purl.obolibrary.org/obo/OAE_0001433

http://purl.obolibrary.org/obo/OAE_0000300

http://purl.obolibrary.org/obo/OAE_0001289

http://purl.obolibrary.org/obo/OAE_0000551

http://purl.obolibrary.org/obo/OAE_0001062

http://purl.obolibrary.org/obo/OAE_0000691

http://purl.obolibrary.org/obo/OAE_0001275

http://purl.obolibrary.org/obo/OAE_0000517

http://purl.obolibrary.org/obo/OAE_0000455

http://purl.obolibrary.org/obo/OAE_0001234

http://purl.obolibrary.org/obo/OAE_0001105

http://purl.obolibrary.org/obo/OAE_0000498

http://purl.obolibrary.org/obo/OAE_0000502

http://purl.obolibrary.org/obo/OAE_0000084

http://purl.obolibrary.org/obo/OAE_0000671

http://purl.obolibrary.org/obo/OAE_0000782

http://purl.obolibrary.org/obo/OAE_0001461

http://purl.obolibrary.org/obo/OAE_0000312

http://purl.obolibrary.org/obo/OAE_0001014

http://purl.obolibrary.org/obo/OAE_0001050

http://purl.obolibrary.org/obo/OAE_0001057

http://purl.obolibrary.org/obo/OAE_0000419

http://purl.obolibrary.org/obo/OAE_0000434

http://purl.obolibrary.org/obo/OAE_0001295

http://purl.obolibrary.org/obo/OAE_0001515

http://purl.obolibrary.org/obo/OAE_0000400

http://purl.obolibrary.org/obo/OAE_0000086

http://purl.obolibrary.org/obo/OAE_0000645

http://purl.obolibrary.org/obo/OAE_0000584

http://purl.obolibrary.org/obo/OAE_0001135

http://purl.obolibrary.org/obo/OAE_0001129

http://purl.obolibrary.org/obo/OAE_0001381

http://purl.obolibrary.org/obo/OAE_0000842

http://purl.obolibrary.org/obo/OAE_0000643

http://purl.obolibrary.org/obo/OAE_0002206

http://purl.obolibrary.org/obo/OAE_0000542

http://purl.obolibrary.org/obo/OAE_0000894

http://purl.obolibrary.org/obo/OAE_0000243

http://purl.obolibrary.org/obo/OAE_0000473

http://purl.obolibrary.org/obo/OAE_0000414

http://purl.obolibrary.org/obo/OAE_0000607

http://purl.obolibrary.org/obo/OAE_0000469

http://purl.obolibrary.org/obo/OAE_0000525

http://purl.obolibrary.org/obo/OAE_0001164

http://purl.obolibrary.org/obo/OAE_0000968

http://purl.obolibrary.org/obo/OAE_0000034

http://purl.obolibrary.org/obo/OAE_0000166

http://purl.obolibrary.org/obo/OAE_0002122

http://purl.obolibrary.org/obo/OAE_0001202

http://purl.obolibrary.org/obo/OAE_0000460

http://purl.obolibrary.org/obo/OAE_0000508

http://purl.obolibrary.org/obo/OAE_0000401

http://purl.obolibrary.org/obo/OAE_0000343

http://purl.obolibrary.org/obo/OAE_0001403

http://purl.obolibrary.org/obo/OAE_0000536

http://purl.obolibrary.org/obo/OAE_0000898

http://purl.obolibrary.org/obo/OAE_0001311

http://purl.obolibrary.org/obo/OAE_0000647

http://purl.obolibrary.org/obo/OAE_0000505

http://purl.obolibrary.org/obo/OAE_0000306

http://purl.obolibrary.org/obo/OAE_0001336

http://purl.obolibrary.org/obo/OAE_0001422

http://purl.obolibrary.org/obo/OAE_0000385

http://purl.obolibrary.org/obo/OAE_0000468

http://purl.obolibrary.org/obo/OAE_0000602

http://purl.obolibrary.org/obo/OAE_0001147

http://purl.obolibrary.org/obo/OAE_0001052

http://purl.obolibrary.org/obo/OAE_0001217

http://purl.obolibrary.org/obo/OAE_0000396

http://purl.obolibrary.org/obo/OAE_0000390

http://purl.obolibrary.org/obo/OAE_0000362

http://purl.obolibrary.org/obo/OAE_0000669

http://purl.obolibrary.org/obo/OAE_0001128

http://purl.obolibrary.org/obo/OAE_0000296

http://purl.obolibrary.org/obo/OAE_0000501

http://purl.obolibrary.org/obo/OAE_0000374

http://purl.obolibrary.org/obo/OAE_0001166

http://purl.obolibrary.org/obo/OAE_0000346

http://purl.obolibrary.org/obo/OAE_0000242

http://purl.obolibrary.org/obo/OAE_0000211

http://purl.obolibrary.org/obo/OAE_0000462

http://purl.obolibrary.org/obo/OAE_0000257

http://purl.obolibrary.org/obo/OAE_0000358

http://purl.obolibrary.org/obo/OAE_0000716

http://purl.obolibrary.org/obo/OAE_0001035

http://purl.obolibrary.org/obo/OAE_0001418

http://purl.obolibrary.org/obo/OAE_0000488

http://purl.obolibrary.org/obo/OAE_0000456

http://purl.obolibrary.org/obo/OAE_0000534

http://purl.obolibrary.org/obo/OAE_0001044

http://purl.obolibrary.org/obo/OAE_0001458

http://purl.obolibrary.org/obo/OAE_0000402

http://purl.obolibrary.org/obo/OAE_0000049

http://purl.obolibrary.org/obo/OAE_0000350

http://purl.obolibrary.org/obo/OAE_0000304

has pharmacological target

http://purl.obolibrary.org/obo/dinto_3326

has role

http://purl.obolibrary.org/obo/CHEBI_35660

http://purl.obolibrary.org/obo/CHEBI_36044

InChI

InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26?,27?,30-,31-,32-,33+/m0/s1

InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1

InChIKey

InChIKey=QWAXKHKRTORLEM-UGJKXSETSA-N

InChIKey=QWAXKHKRTORLEM-LINFGICFSA-N

induces

http://purl.obolibrary.org/obo/dinto_1440

inhibits

http://purl.obolibrary.org/obo/dinto_1970

http://purl.obolibrary.org/obo/dinto_0883

http://purl.obolibrary.org/obo/dinto_2058

http://purl.obolibrary.org/obo/dinto_2990

http://purl.obolibrary.org/obo/dinto_2993

http://purl.obolibrary.org/obo/dinto_3326

http://purl.obolibrary.org/obo/dinto_0291

http://purl.obolibrary.org/obo/dinto_2019

http://purl.obolibrary.org/obo/dinto_1987

http://purl.obolibrary.org/obo/dinto_0901

http://purl.obolibrary.org/obo/dinto_1440

http://purl.obolibrary.org/obo/dinto_1956

http://purl.obolibrary.org/obo/dinto_1221

is metabolised by

http://purl.obolibrary.org/obo/dinto_2990

http://purl.obolibrary.org/obo/dinto_2993

http://purl.obolibrary.org/obo/dinto_0266

http://purl.obolibrary.org/obo/dinto_0901

http://purl.obolibrary.org/obo/dinto_1956

is transported by

http://purl.obolibrary.org/obo/dinto_0887

http://purl.obolibrary.org/obo/dinto_1440

http://purl.obolibrary.org/obo/dinto_2828

label

saquinavir

prefixIRI

obo2:CHEBI_63621

prefLabel

saquinavir

related with

http://purl.obolibrary.org/obo/dinto_3582

http://purl.obolibrary.org/obo/dinto_0217

SMILES

CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1

[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C

Synonym

C38H50N6O5

saquinavir

N(1)-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N(2)-(quinolin-2-ylcarbonyl)-L-aspartamide

Fortovase

(2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide

xref

CiteXplore:21683096

Patent:EP432695

KEGG DRUG:D00429

Reaxys:5469491

Wikipedia:http://en.wikipedia.org/wiki/Saquinavir

BindingDB:50114967

CiteXplore:21135186

ChemSpider:54783

PubChem Substance:46508726

Drugs.com:http://www.drugs.com/cdi/saquinavir.html

Patent:US5196438

PharmGKB:PA451305

CiteXplore:21819804

CiteXplore:22024400

CASRN:127779-20-8

DrugBank:DB01232

CiteXplore:21819645

Drugs Product Database (DPD):2239083

PubChem Compound:60787

CiteXplore:22150669

Wikipedia:Saquinavir

CiteXplore:22136805

RxList:http://www.rxlist.com/cgi/generic/saquin.htm

CiteXplore:21600016

CiteXplore:22159894

CiteXplore:22104402

National Drug Code Directory:0004-0246-48

subClassOf

http://purl.obolibrary.org/obo/dinto_000055

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Delete Mapping To Ontology Source
http://purl.obolibrary.org/obo/CHEBI_63621 PDRO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_63621 FIDEO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_63621 COVID-19 SAME_URI
http://purl.obolibrary.org/obo/CHEBI_63621 BERO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_63621 DRON SAME_URI
http://purl.obolibrary.org/obo/CHEBI_63621 CHEBI SAME_URI
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D03.438.531.770 RH-MESH LOOM
http://purl.bioontology.org/ontology/LNC/MTHU008513 LOINC LOOM
http://purl.obolibrary.org/obo/MESH_D019258 BERO LOOM
http://purl.bioontology.org/ontology/CSP/4009-0060 CRISP LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D019258 RH-MESH LOOM
http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C29444 NCIT LOOM
http://stirdf.jst.go.jp/id/200907022161966790 IOBC LOOM
http://purl.obolibrary.org/obo/OMIT_0019330 OMIT LOOM
http://purl.bioontology.org/ontology/MESH/D019258 MESH LOOM
http://purl.bioontology.org/ontology/VANDF/4020939 VANDF LOOM
http://purl.obolibrary.org/obo/NCIT_C29444 BERO LOOM
http://purl.bioontology.org/ontology/RXNORM/83395 RXNORM LOOM
http://purl.bioontology.org/ontology/SNOMEDCT/372530001 SNOMEDCT LOOM
http://purl.obolibrary.org/obo/CHEBI_63621 PDRO LOOM
http://purl.obolibrary.org/obo/CHEBI_63621 FIDEO LOOM
http://purl.obolibrary.org/obo/CHEBI_63621 COVID-19 LOOM
http://purl.obolibrary.org/obo/CHEBI_63621 BERO LOOM
http://purl.obolibrary.org/obo/CHEBI_63621 DRON LOOM
http://purl.obolibrary.org/obo/CHEBI_63621 CHEBI LOOM
http://purl.bioontology.org/ontology/NDFRT/N0000148419 NDFRT LOOM
http://purl.bioontology.org/ontology/LNC/LP14466-4 LOINC LOOM
http://purl.jp/bio/4/id/200906092878417672 IOBC LOOM
http://www.co-ode.org/ontologies/galen#Saquinavir GALEN LOOM
http://sbmi.uth.tmc.edu/ontology/ochv#27740 OCHV LOOM
https://go.drugbank.com/drugs/DB01232 MDM LOOM
http://evs.nci.nih.gov/ftp1/NDF-RT/NDF-RT.owl#N0000148419 ODAE LOOM
http://purl.bioontology.org/ontology/ATC/J05AE01 ATC LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D03.438.810.900 RH-MESH LOOM
http://sbmi.uth.tmc.edu/ontology/ochv#C0286738 OCHV LOOM
http://scai.fraunhofer.de/HuPSON#SCAIVPH_00001132 HUPSON LOOM
http://purl.obolibrary.org/obo/DRON_00016171 ODNAE LOOM
http://www.phoc.org.cn/pmo/class/PMO_00017749 PMAPP-PMO LOOM