OTENABANT

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Synonyms
Status
Molecule Category Free-form
UNII J8211Y53EF

Structure

InChI Key UNAZAADNBYXMIV-UHFFFAOYSA-N
Smiles CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChI
InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H25Cl2N7O
Molecular Weight 510.43
AlogP 4.22
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 101.96
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 35.0

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
- - - 0.12-2.8 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.12-0.7 -
Rattus norvegicus
- - - 2.8 -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL562668
DrugBank DB11745
FDA SRS J8211Y53EF
Guide to Pharmacology 9232
PubChem 10052040
SureChEMBL SCHEMBL1622757
ZINC ZINC000003948997
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