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Details

Stereochemistry ABSOLUTE
Molecular Formula C38H36F3O8S.Na
Molecular Weight 732.738
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of IRALUKAST SODIUM

SMILES

[Na+].CCCC1=C(O)C(=CC=C1OCCCC\C=C/C=C/[C@H](SC2=CC=C3C(=O)C=C(OC3=C2)C([O-])=O)[C@H](O)C4=CC=CC(=C4)C(F)(F)F)C(C)=O

InChI

InChIKey=UVMDAJYLEKEIPJ-RWRWEHELSA-M
InChI=1S/C38H37F3O8S.Na/c1-3-11-29-31(18-17-27(23(2)42)36(29)45)48-19-9-7-5-4-6-8-14-34(35(44)24-12-10-13-25(20-24)38(39,40)41)50-26-15-16-28-30(43)22-33(37(46)47)49-32(28)21-26;/h4,6,8,10,12-18,20-22,34-35,44-45H,3,5,7,9,11,19H2,1-2H3,(H,46,47);/q;+1/p-1/b6-4-,14-8+;/t34-,35+;/m0./s1

HIDE SMILES / InChI
Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE
Molecular Formula C38H36F3O8S
Molecular Weight 709.748
Charge -1
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 2
Optical Activity UNSPECIFIED

Description

IRALUKAST, a leukotriene D4 analog, has potent peptido-leukotriene antagonist activity. It was under clinical development and in phase II clinical trials as a potential treatment for asthma.

Originator

Approval Year

Unknown
139594
PubMed

PubMed

TitleDatePubMed
Substance Class Chemical
Created
by admin
on Fri Dec 15 15:45:28 GMT 2023
Edited
by admin
on Fri Dec 15 15:45:28 GMT 2023
Record UNII
NH3ZU6H7KE
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
IRALUKAST SODIUM
Common Name English
CGP-45715A
Code English
7-(1-(3-TRIFLUOROMETHYLPHENYL)-1-HYDROXY-10-(4-ACETYL-3-HYDROXY-2-PROPYLPHENOXY)-3,5-DECADIEN-2-YL-THIO)-4-OXO-4H-1-BENZOPYRAN-2-CARBOXYLIC ACID,((1R,2S)-(3E,5Z))
Systematic Name English
4H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 7-(((1S,2E,4Z)-9-(4-ACETYL-3-HYDROXY-2-PROPYLPHENOXY)-1-((R)-HYDROXY(3-(TRIFLUOROMETHYL)PHENYL)METHYL)-2,4-NONADIENYL)THIO)-4-OXO-, MONOSODIUM SALT
Systematic Name English
4H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 7-((9-(4-ACETYL-3-HYDROXY-2-PROPYLPHENOXY)-1-(HYDROXY(3-(TRIFLUOROMETHYL)PHENYL)METHYL)-2,4-NONADIENYL)THIO)-4-OXO-, MONOSODIUM SALT, (R-(R*,S*-(E,Z)))-
Systematic Name English
Code System Code Type Description
FDA UNII
NH3ZU6H7KE
Created by admin on Fri Dec 15 15:45:28 GMT 2023 , Edited by admin on Fri Dec 15 15:45:28 GMT 2023
PRIMARY
PUBCHEM
23663990
Created by admin on Fri Dec 15 15:45:28 GMT 2023 , Edited by admin on Fri Dec 15 15:45:28 GMT 2023
PRIMARY
CAS
125711-50-4
Created by admin on Fri Dec 15 15:45:28 GMT 2023 , Edited by admin on Fri Dec 15 15:45:28 GMT 2023
ALTERNATIVE
CAS
125617-94-9
Created by admin on Fri Dec 15 15:45:28 GMT 2023 , Edited by admin on Fri Dec 15 15:45:28 GMT 2023
PRIMARY
Related Record Type Details
Structure of IRALUKAST
PARENT -> SALT/SOLVATE
Related Record Type Details
Structure of IRALUKAST
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