Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR00382
|
|||||
| Drug Name |
Montelukast
|
|||||
| Synonyms |
(R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid; 1-((((1R)-1-(3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid; 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid; Apxi toxin; Brondilat; Brondilat (TN); MK 0476; MK-0476; Montair; Montelukast (INN); Montelukast [INN:BAN]; Singulair (TN); Singular; Sodium 1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropylacetate; {1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid
|
|||||
| Drug Type |
Small molecular drug
|
|||||
| Indication | Asthma [ICD11:CA23] | Approved | [1] | |||
| Therapeutic Class |
Antiasthmatic Agents
|
|||||
| Structure |
|
 |
||||
| 3D MOL | 2D MOL | |||||
| Formula |
C35H36ClNO3S
|
|||||
| 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
|
|||||
| 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
|
|||||
| InChIKey |
UCHDWCPVSPXUMX-TZIWLTJVSA-N
|
|||||
| CAS Number |
CAS 158966-92-8
|
|||||
| Pharmaceutical Properties | Molecular Weight | 586.2 | Topological Polar Surface Area | 95.7 | ||
| Heavy Atom Count | 41 | Rotatable Bond Count | 12 | |||
| Hydrogen Bond Donor Count | 2 | Hydrogen Bond Acceptor Count | 5 | |||
| XLogP |
7.7
|
|||||
| PubChem CID | ||||||
| PubChem SID |
103207442
,103948950
,113854447
,124899385
,126681707
,127278617
,127278618
,127278619
,127278620
,127278621
,127278622
,127278623
,127278624
,127278625
,127278626
,127278627
,127278628
,127278629
,127278630
,127278631
,127278632
,127278633
,127278634
,127278635
,127278636
,134337621
,135039402
,137156298
,140071379
,14886895
,14886896
,160963817
,162011440
,163669670
,172440032
,175268932
,175612182
,39289972
,46505585
,48416293
,50064526
,53786760
,56352853
,57357981
,75937172
,8616482
,92308743
,93166552
,96024917
,9685
|
|||||
| ChEBI ID |
ChEBI:50730
|
|||||
| TTD Drug ID | ||||||
| DT(s) Transporting This Drug | OATP1A2 | Transporter Info | Organic anion transporting polypeptide 1A2 | Substrate | [2] | |
| OATP2B1 | Transporter Info | Organic anion transporting polypeptide 2B1 | Substrate | [3] | ||
| References | ||||||
| 1 | Montelukast was approved by FDA. The official website of the U.S. Food and Drug Administration. (2019) | |||||
| 2 | Effect of citrus juice and SLCO2B1 genotype on the pharmacokinetics of montelukast. J Clin Pharmacol. 2011 May;51(5):751-60. | |||||
| 3 | Effects of polymorphisms of the SLCO2B1 transporter gene on the pharmacokinetics of montelukast in humans. J Clin Pharmacol. 2013 Nov;53(11):1186-93. | |||||
If you find any error in data or bug in web service, please kindly report it to Dr. Li and Dr. Fu.