The Drug-Drug Interactions Ontology

Last uploaded: February 11, 2016
Preferred Name

methotrexate
Synonyms

Trexall

N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid

methotrexate

C20H22N8O5

4-amino-N(10)-methylpteroylglutamic acid

Ledertrexate

METHOTREXATE

Rheumatrex

metotrexato

MTX

(2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid

N-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid

Methotrexate

Emtexate

4-amino-10-methylfolic acid

methotrexatum

N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid

ID

http://purl.obolibrary.org/obo/CHEBI_44185

AHFScode

10:00.00

altId

CHEBI:44183

CHEBI:6837

ATCCode

L01BA01

L04AX03

binds

http://purl.obolibrary.org/obo/dinto_0588

http://purl.obolibrary.org/obo/dinto_1973

http://purl.obolibrary.org/obo/dinto_1975

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

http://purl.obolibrary.org/obo/dinto_0433

http://purl.obolibrary.org/obo/dinto_0811

http://purl.obolibrary.org/obo/dinto_1365

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

http://purl.obolibrary.org/obo/dinto_1600

http://purl.obolibrary.org/obo/dinto_0520

http://purl.obolibrary.org/obo/dinto_0300

http://purl.obolibrary.org/obo/dinto_1805

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

http://purl.obolibrary.org/obo/dinto_1622

http://purl.obolibrary.org/obo/dinto_3484

http://purl.obolibrary.org/obo/dinto_3587

http://purl.obolibrary.org/obo/dinto_0273

http://purl.obolibrary.org/obo/dinto_2113

http://purl.obolibrary.org/obo/dinto_1977

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

http://purl.obolibrary.org/obo/dinto_2125

http://purl.obolibrary.org/obo/dinto_3325

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

http://purl.obolibrary.org/obo/dinto_1810

http://purl.obolibrary.org/obo/dinto_4301

http://purl.obolibrary.org/obo/dinto_1824

http://purl.obolibrary.org/obo/dinto_1822

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

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

http://purl.obolibrary.org/obo/dinto_1763

http://purl.obolibrary.org/obo/dinto_1756

CASRN

59-05-2

DBBrand

mexate

methotrate

ledertrexate

emtexate

arbitrexate

rheumatrex

folex

abitrexate

trexall

antifolan

metatrexan

DBname

methotrexate

DBSalt

methotrexate sodium

DBSynonym

n-bismethylpteroylglutamic acid

hdmtx

methylaminopterin

methotrexat

mtx

amethopterine

methotextrate

l-amethopterin

methotrexatum

methopterin

methylaminopterinum

amethopterin

Definition

A pteridine that has formula C20H22N8O5.

has pharmacological target

http://purl.obolibrary.org/obo/dinto_1600

has role

http://purl.obolibrary.org/obo/CHEBI_35705

http://purl.obolibrary.org/obo/CHEBI_35610

http://purl.obolibrary.org/obo/CHEBI_50683

http://purl.obolibrary.org/obo/CHEBI_59517

http://purl.obolibrary.org/obo/CHEBI_35221

http://purl.obolibrary.org/obo/CHEBI_50177

http://purl.obolibrary.org/obo/CHEBI_50691

http://purl.obolibrary.org/obo/CHEBI_35842

InChI

InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1

InChIKey

InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-N

inhibits

http://purl.obolibrary.org/obo/dinto_0588

http://purl.obolibrary.org/obo/dinto_1973

http://purl.obolibrary.org/obo/dinto_1975

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

http://purl.obolibrary.org/obo/dinto_0433

http://purl.obolibrary.org/obo/dinto_0811

http://purl.obolibrary.org/obo/dinto_1365

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

http://purl.obolibrary.org/obo/dinto_1600

http://purl.obolibrary.org/obo/dinto_0520

http://purl.obolibrary.org/obo/dinto_0300

is metabolised by

http://purl.obolibrary.org/obo/dinto_1622

http://purl.obolibrary.org/obo/dinto_3484

http://purl.obolibrary.org/obo/dinto_1600

http://purl.obolibrary.org/obo/dinto_3587

http://purl.obolibrary.org/obo/dinto_0273

http://purl.obolibrary.org/obo/dinto_2113

is substrate of

http://purl.obolibrary.org/obo/dinto_1622

http://purl.obolibrary.org/obo/dinto_3484

http://purl.obolibrary.org/obo/dinto_1600

http://purl.obolibrary.org/obo/dinto_3587

http://purl.obolibrary.org/obo/dinto_0273

http://purl.obolibrary.org/obo/dinto_2113

http://purl.obolibrary.org/obo/dinto_0588

http://purl.obolibrary.org/obo/dinto_1977

http://purl.obolibrary.org/obo/dinto_1975

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

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

http://purl.obolibrary.org/obo/dinto_2125

http://purl.obolibrary.org/obo/dinto_3325

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

http://purl.obolibrary.org/obo/dinto_1810

http://purl.obolibrary.org/obo/dinto_4301

http://purl.obolibrary.org/obo/dinto_1824

http://purl.obolibrary.org/obo/dinto_1822

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

http://purl.obolibrary.org/obo/dinto_1365

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

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

http://purl.obolibrary.org/obo/dinto_1763

http://purl.obolibrary.org/obo/dinto_1756

http://purl.obolibrary.org/obo/dinto_0520

http://purl.obolibrary.org/obo/dinto_0300

is transported by

http://purl.obolibrary.org/obo/dinto_0588

http://purl.obolibrary.org/obo/dinto_1977

http://purl.obolibrary.org/obo/dinto_1975

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

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

http://purl.obolibrary.org/obo/dinto_2125

http://purl.obolibrary.org/obo/dinto_3325

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

http://purl.obolibrary.org/obo/dinto_1810

http://purl.obolibrary.org/obo/dinto_4301

http://purl.obolibrary.org/obo/dinto_1824

http://purl.obolibrary.org/obo/dinto_1822

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

http://purl.obolibrary.org/obo/dinto_1365

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

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

http://purl.obolibrary.org/obo/dinto_1763

http://purl.obolibrary.org/obo/dinto_1756

http://purl.obolibrary.org/obo/dinto_0520

http://purl.obolibrary.org/obo/dinto_0300

label

methotrexate

prefixIRI

obo2:CHEBI_44185

prefLabel

methotrexate

related with

http://purl.obolibrary.org/obo/dinto_1805

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

SMILES

CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

Synonym

Trexall

N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid

methotrexate

C20H22N8O5

4-amino-N(10)-methylpteroylglutamic acid

Ledertrexate

METHOTREXATE

Rheumatrex

metotrexato

MTX

(2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid

N-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid

Methotrexate

Emtexate

4-amino-10-methylfolic acid

methotrexatum

N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid

xref

KEGG DRUG:D00142

PDBeChem:MTX

NIST Chemistry WebBook:59-05-2

PDRhealth:http://www.pdrhealth.com/drug_info/rxdrugprofiles/drugs/met1257.shtml

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

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

CASRN:59-05-2

BindingDB:18050

ChemSpider:112728

PubChem Compound:126941

Wikipedia:Methotrexate

ChEBI:6837

National Drug Code Directory:67253-320-10

PubChem Substance:46507678

ChEMBL:149931

Beilstein:70669

PharmGKB:PA450428

PDB:MTX

DrugBank:DB00563

Drugs.com:http://www.drugs.com/methotrexate.html

Patent:US2512572

KEGG COMPOUND:C01937

Drugs Product Database (DPD):2244798

subClassOf

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

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Mapping To Ontology Source
http://purl.obolibrary.org/obo/CHEBI_44185 FYPO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_44185 OBA SAME_URI
http://purl.obolibrary.org/obo/CHEBI_44185 DRON SAME_URI
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http://purl.obolibrary.org/obo/CHEBI_44185 FIDEO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_44185 CCONT SAME_URI
http://purl.obolibrary.org/obo/CHEBI_44185 HOIP SAME_URI
http://purl.obolibrary.org/obo/CHEBI_44185 EFO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_44185 GO-PLUS SAME_URI
http://purl.obolibrary.org/obo/CHEBI_44185 BERO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_44185 DDSS SAME_URI
http://purl.obolibrary.org/obo/CHEBI_44185 TXPO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_44185 BIOMODELS SAME_URI
http://purl.obolibrary.org/obo/CHEBI_44185 CHEBI SAME_URI
http://purl.obolibrary.org/obo/CHEBI_44185 NIFSTD SAME_URI
http://purl.obolibrary.org/obo/CHEBI_44185 FYPO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_44185 ECTO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_44185 ODNAE SAME_URI
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http://purl.bioontology.org/ontology/MESH/D008727 MESH LOOM
http://purl.bioontology.org/ontology/ATC/L01BA01 ATC LOOM
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http://purl.obolibrary.org/obo/CHEBI_44185 CCONT LOOM
http://purl.obolibrary.org/obo/CHEBI_44185 HOIP LOOM
http://purl.obolibrary.org/obo/CHEBI_44185 EFO LOOM
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http://purl.obolibrary.org/obo/CHEBI_44185 ECTO LOOM
http://purl.obolibrary.org/obo/CHEBI_44185 ODNAE LOOM
http://bmi.utah.edu/ontologies/peontology/C0025677 RAO LOOM
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http://www.semanticweb.org/admin/ontologies/2022/7/MIO:02537 MIO LOOM
http://purl.jp/bio/4/id/200906002710798892 IOBC LOOM
http://purl.bioontology.org/ontology/ATC/L04AX03 ATC LOOM
http://purl.bioontology.org/ontology/PDQ/CDR0000041719 PDQ LOOM
http://purl.bioontology.org/ontology/RCD/h34.. RCD LOOM
http://stirdf.jst.go.jp/id/200907053089575288 IOBC LOOM
http://purl.bioontology.org/ontology/VANDF/4019828 VANDF LOOM
http://purl.bioontology.org/ontology/LNC/LP16198-1 LOINC LOOM
http://purl.obolibrary.org/obo/NCIT_C642 BERO LOOM
http://evs.nci.nih.gov/ftp1/NDF-RT/NDF-RT.owl#N0000147916 ODAE LOOM
http://www.drugbank.ca/drugs/DB00563 FTC LOOM
http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C642 NCIT LOOM
http://www.phoc.org.cn/pmo/class/PMO_00017772 PMAPP-PMO LOOM
https://github.com/sap218/coid/blob/master/coid.owl#COID_00469 COID LOOM
http://purl.bioontology.org/ontology/CSP/1175-1202 CRISP LOOM
http://sbmi.uth.tmc.edu/ontology/ochv#C0025677 OCHV LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D03.438.733.631.192.500 RH-MESH LOOM
http://sbmi.uth.tmc.edu/ontology/ochv#8044 OCHV LOOM
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http://purl.bioontology.org/ontology/NDFRT/N0000147916 NDFRT LOOM
http://purl.bioontology.org/ontology/LNC/LA14339-8 LOINC LOOM
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http://purl.obolibrary.org/obo/ARO_3007096 ARO LOOM
http://localhost/plosthes.2017-1#5614 PLOSTHES LOOM
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http://purl.bioontology.org/ontology/RXNORM/6851 RXNORM LOOM
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http://scai.fraunhofer.de/MSOntology#Methotrexate MSO LOOM
http://www.co-ode.org/ontologies/galen#Methotrexate GALEN LOOM