sulukast   Click here for help

GtoPdb Ligand ID: 3327

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 17
Topological polar surface area 137.29
Molecular weight 472.25
XLogP 8.11
No. Lipinski's rules broken 2
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Canonical SMILES CCCCCCCCCC=CC=CC(C(c1cccc(c1)c1nnn[nH]1)O)SCCC(=O)O
Isomeric SMILES CCCCCCCCC/C=C\C=C\[C@H]([C@H](c1cccc(c1)c1nnn[nH]1)O)SCCC(=O)O
InChI InChI=1S/C25H36N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(33-18-17-23(30)31)24(32)20-14-13-15-21(19-20)25-26-28-29-27-25/h10-16,19,22,24,32H,2-9,17-18H2,1H3,(H,30,31)(H,26,27,28,29)/b11-10-,16-12+/t22-,24+/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-{[(1S,2R,3E,5Z)-1-hydroxy-1-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanyl}propanoic acid
International Nonproprietary Names Click here for help
INN number INN
6590 sulukast
Database Links Click here for help
Specialist databases
GPCRdb Ligand sulukast
Reactome Drug Reactome logo R-ALL-9684605
Reactome Reaction Reactome logo R-HSA-9684627
Other databases
CAS Registry No. 98116-53-1 (source: Scifinder)
ChEMBL Ligand CHEMBL278570
GtoPdb PubChem SID 178100360
PubChem CID 6436123
Search Google for chemical match using the InChIKey YPHOSUPSOWQQCB-AFOLHBCXSA-N
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UniChem Compound Search for chemical match using the InChIKey YPHOSUPSOWQQCB-AFOLHBCXSA-N
UniChem Connectivity Search for chemical match using the InChIKey YPHOSUPSOWQQCB-AFOLHBCXSA-N