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The Drug-Drug Interactions Ontology
Last uploaded:
February 11, 2016
Acronym | DINTO |
Visibility | Public |
Description | DINTO is an OWL ontology that systematically organizes all drug-drug interaction (DDI) related information. Drug-drug interactions (DDIs) form a significant risk group for adverse effects associated with pharmaceutical treatment. These interactions are often reported in the literature, however, they are sparsely represented in machine-readable resources, such as online databases, thesauri or ontologies. DINTO is an ontology that describes and categorizes DDIs and all the possible mechanisms that can lead to them (including both pharmacodynamic and pharmacokinetic DDI mechanisms). |
Status | Retired |
Format | OWL |
Contact | Maria Herrero, maria.herrero@kcl.ac.uk |
Categories | Health |
Version | Released | Uploaded | Downloads |
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1.3 (Parsed, Indexed, Metrics, Annotator) | 08/26/2015 | 02/11/2016 | OWL | CSV | RDF/XML | Diff |
1.2 (Archived) | 08/26/2015 | 10/14/2015 | OWL | Diff |
1.2 (Archived) | 06/16/2015 | 06/16/2015 | OWL | Diff |
1.2 (Archived) | 06/16/2015 | 06/16/2015 | OWL | Diff |
1 (Archived) | 06/24/2014 | 03/18/2015 | OWL |
more... |
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Id | http://purl.obolibrary.org/obo/CHEBI_50730
http://purl.obolibrary.org/obo/CHEBI_50730
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Preferred Name | montelukast |
Synonyms |
MONTELUKAST
{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid
montelukast
(R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid
Montelukast
C35H36ClNO3S
2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid
1-[[[(1 R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid
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Type | http://www.w3.org/2002/07/owl#Class |
All Properties
label |
montelukast
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prefLabel |
montelukast
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is metabolised by | |
blocks | |
is transported by | |
Definition |
An alkyl sulfide that has formula C35H36ClNO3S.
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DBBrand |
singular
montair
singulair
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ATCCode |
R03DC03
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modulates | |
SMILES |
OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC(O)=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1
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InChI |
InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
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CASRN |
158966-92-8
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prefixIRI |
obo2:CHEBI_50730
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altId |
CHEBI:49756
CHEBI:6992
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Synonym |
MONTELUKAST
{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid
montelukast
(R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid
Montelukast
C35H36ClNO3S
2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid
1-[[[(1 R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid
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has effect |
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binds |
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has role | |
DBname |
montelukast
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InChIKey |
InChIKey=UCHDWCPVSPXUMX-TZIWLTJVSA-N
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subClassOf | |
inhibits | |
related with | |
is substrate of | |
type | |
xref |
PDBeChem:MTK
DrugBank:DB00471
PubChem Compound:5281040
ChEMBL:147447
Beilstein:7896575
PharmGKB:PA450546
Patent:EP1886997
Wikipedia:http://en.wikipedia.org/wiki/Montelukast
ChEBI:6992
CASRN:158966-92-8
KEGG COMPOUND:C07482
Drugs.com:http://www.drugs.com/cdi/montelukast.html
Wikipedia:Montelukast
Drugs Product Database (DPD):2243602
RxList:http://www.rxlist.com/cgi/generic3/monteluk.htm
ChemSpider:4444507
National Drug Code Directory:0006-0275-82
PubChem Substance:46505585
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AHFScode |
48:10.24
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has pharmacological target |
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