ibipinabant   Click here for help

GtoPdb Ligand ID: 9234

Synonyms: BMS-646256 | SLV319 [1]
Compound class: Synthetic organic
Comment: Ibipinabant is a selective cannabinoid CB1 receptor antagonist [1], investigated for its clinical potential as an anti-obesity drug.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 82.51
Molecular weight 486.07
XLogP 6.14
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN=C(N1N=C(C(C1)c1ccccc1)c1ccc(cc1)Cl)NS(=O)(=O)c1ccc(cc1)Cl
Isomeric SMILES CN=C(N1N=C([C@H](C1)c1ccccc1)c1ccc(cc1)Cl)NS(=O)(=O)c1ccc(cc1)Cl
InChI InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m1/s1
InChI Key AXJQVVLKUYCICH-OAQYLSRUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4S)-3-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-4,5-dihydropyrazole-1-carboximidamide
International Nonproprietary Names Click here for help
INN number INN
8992 ibipinabant
Synonyms Click here for help
BMS-646256 | SLV319 [1]
Database Links Click here for help
BindingDB Ligand 50230537
CAS Registry No. 464213-10-3 (source: WHO INN record)
ChEMBL Ligand CHEMBL412262
GtoPdb PubChem SID 315661309
PubChem CID 9826744
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