iralukast   

GtoPdb Ligand ID: 5861

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 17
Topological polar surface area 159.57
Molecular weight 710.22
XLogP 9.91
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCc1c(OCCCCC=CC=CC(C(c2cccc(c2)C(F)(F)F)O)Sc2ccc3c(c2)oc(cc3=O)C(=O)O)ccc(c1O)C(=O)C
Isomeric SMILES CCCc1c(OCCCC/C=C\C=C\[C@@H]([C@@H](c2cccc(c2)C(F)(F)F)O)Sc2ccc3c(c2)oc(cc3=O)C(=O)O)ccc(c1O)C(=O)C
InChI InChI=1S/C38H37F3O8S/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)/b6-4-,14-8+/t34-,35+/m0/s1
InChI Key IXJCHVMUTFCRBH-SDUHDBOFSA-N
Classification
Compound class Synthetic organic
IUPAC Name
7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
International Nonproprietary Names
INN number INN
7130 iralukast
Database Links
CAS Registry No. 151581-24-7 (source: Scifinder)
ChEMBL Ligand CHEMBL1206833
GtoPdb PubChem SID 178102485
PubChem CID 6913104
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