Details of the Drug

General Information of Drug (ID: DMOU173)

Drug Name
CP-945598
Synonyms
Otenabant; Otenabant hydrochloride; CP 945598; Otenabant hydrochloride (USAN); CP-945,598; Otenabant (USAN/INN); 1-(8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl)-4-(ethylamino)piperidine-4-carboxamide monohydrochloride; 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-ethylamino-piperidine-4-carboxamide
Indication
Disease Entry ICD 11 Status REF
Obesity 5B81 Discontinued in Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 510.4
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H25Cl2N7O
IUPAC Name
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide
Canonical SMILES
CCNC1(CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl)C(=O)N
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)
InChIKey
UNAZAADNBYXMIV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10052040
ChEBI ID
CHEMBL562668
CAS Number
686344-29-6
UNII
J8211Y53EF
DrugBank ID
DB11745
TTD ID
D0J0AE
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cannabinoid receptor 1 (CB1) TT6OEDT CNR1_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Obesity
ICD Disease Classification 5B81
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cannabinoid receptor 1 (CB1) DTT CNR1 5.59E-02 -0.22 -0.45
Cannabinoid receptor 1 (CB1) DTT CNR1 7.68E-01 -0.06 -0.46
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Emerging drugs for obesity: linking novel biological mechanisms to pharmaceutical pipelines. Expert Opin Emerg Drugs. 2005 Aug;10(3):643-60.
2 Pfizer. Product Development Pipeline. March 31 2009.