IBIPINABANT

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Synonyms
Status
Molecule Category Free-form
UNII O5CSC6WH1T

Structure

InChI Key AXJQVVLKUYCICH-OAQYLSRUSA-N
Smiles CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H20Cl2N4O2S
Molecular Weight 487.41
AlogP 4.76
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 74.13
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Cannabinoid CB1 receptor antagonist ANTAGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Cannabinoid receptor
- 17-19.95 0.1259-0.1259 0.42-8 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 17 0.1259-0.1259 0.42-8 -
Mus musculus
- - - - 51-82
Rattus norvegicus
- - - - 37.6

Target Conservation

Protein: Cannabinoid CB1 receptor
Description: Cannabinoid receptor 1
Organism : Homo sapiens
P21554 ENSG00000118432

Cross References

Resources Reference
ChEMBL CHEMBL412262
DrugBank DB12649
FDA SRS O5CSC6WH1T
Guide to Pharmacology 9234
SureChEMBL SCHEMBL304252
ZINC ZINC000003964747
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