montelukast (Q417767)

montelukast (English)

2-[1-[[[(1R)-1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid

19 October 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

1 reference

1 reference

C₃₅H₃₆ClNO₃S

1 reference

montelukast (English)

19 November 2016

canonical SMILES

CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O

1 reference

montelukast (English)

19 November 2016

isomeric SMILES

CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O

1 reference

montelukast (English)

19 November 2016

defined daily dose

10 milligram

route of administration

oral administration

1 reference

https://www.whocc.no/atc_ddd_index/?code=R03DC03

1 reference

14 February 2018

World Health Organisation international non-proprietary name

Montelukast (English)

1 reference

Montelukast (English)

medical condition treated

19 January 2016

1 reference

seasonal allergic rhinitis

13 December 2016

1 reference

Drug Indications Extracted from FAERS

2 October 2018

rhinitis

1 reference

Drug Indications Extracted from FAERS

2 October 2018

urticaria

1 reference

Drug Indications Extracted from FAERS

2 October 2018

20 February 1998

Food and Drug Administration

1 reference

Inxight: Drugs Database

2 November 2018

https://drugs.ncats.io/drug/MHM278SD3E

http://www.accessdata.fda.gov/drugsatfda_docs/label/2016/020829s069,020830s071,021409s047lbl.pdf

asthma

start time

20 February 1998

approved by

Food and Drug Administration

1 reference

Inxight: Drugs Database

2 November 2018

https://drugs.ncats.io/drug/MHM278SD3E

http://www.accessdata.fda.gov/drugsatfda_docs/label/2016/020829s069,020830s071,021409s047lbl.pdf

physically interacts with

Cysteinyl leukotriene receptor 1

subject has role

antagonist

1 reference

IUPHAR/BPS Guide to PHARMACOLOGY

Guide to Pharmacology Ligand ID

3340

G protein-coupled receptor 17

17 August 2016

subject has role

antagonist

1 reference

IUPHAR/BPS Guide to PHARMACOLOGY

Guide to Pharmacology Ligand ID

3340

17 August 2016

legal status (medicine)

boxed warning

1 reference

https://nctr-crs.fda.gov/fdalabel/ui/spl-summaries/criteria/343802

Australian pregnancy category B1

FDA-sourced list of all drugs with black box warnings (Use Download Full Results and View Query links. (English)

pregnancy category

1 reference

imported from Wikimedia project

English Wikipedia

US pregnancy category B

1 reference

imported from Wikimedia project

English Wikipedia

LiverTox likelihood score

LiverTox toxicity likelihood category B

1 reference

8 April 2021

https://www.ncbi.nlm.nih.gov/books/n/livertox/Montelukast

last update

4 June 2019

subject has role

anti-asthmatic agents

1 reference

Medical Subject Headings

MeSH descriptor ID

C093875

15 March 2018

leukotriene antagonists

1 reference

Medical Subject Headings

MeSH descriptor ID

C093875

cytochrome P-450 CYP1A2 inducers

15 March 2018

1 reference

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

Medical Subject Headings

15 March 2018

Montelukast

0 references

Identifiers

InChI

1 reference

montelukast (English)

UCHDWCPVSPXUMX-TZIWLTJVSA-N

19 November 2016

InChIKey

2 references

montelukast (English)

19 November 2016

ChEBI release 2020-09-01

CAS Registry Number

158966-92-8

2 references

Global Substance Registration System

UNII

MHM278SD3E

montelukast (English)

UCHDWCPVSPXUMX-TZIWLTJVSA-N

19 November 2016

InChIKey

10 April 2021

https://commonchemistry.cas.org/detail?cas_rn=158966-92-8

1 reference

Montelukast (English)

19 November 2016

1 reference

montelukast (English)

19 November 2016

Reaxys registry number

7896575

0 references

ChEBI ID

50730

mapping relation type

2 references

MONTELUKAST (English)

19 November 2016

ChEBI release 2019-10-02

1 reference

Hazardous Substances Data Bank

MONTELUKAST (English)

19 November 2016

1 reference

1 reference

28 October 2019

MONTELUKAST (English)

10 May 2021

1 reference

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

DSSTOX compound identifier

0 references

0 references

605-168-4

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.115.927

27 December 2018

ECHA Substance Infocard ID

Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]- (English)

quotation

CAS no.: 158966-92-8 (English)

100.115.927

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.115.927

27 December 2018

Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]- (English)

quotation

CAS no.: 158966-92-8 (English)

1 reference