General Information of the Compound
Compound ID
CP0295447
Compound Name
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide
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Synonyms
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
CP 945598
CP-945,598
CP-945598
Otenabant
Otenabant (USAN/INN)
Otenabant hydrochloride
Otenabant hydrochloride (USAN)
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Structure
Formula
C25H25Cl2N7O
Molecular Weight
510.429
Canonical SMILES
CCNC1(CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1)C(N)=O
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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)
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InChIKey
UNAZAADNBYXMIV-UHFFFAOYSA-N
CAS
686344-29-6
Physicochemical Property
logP
4.2231
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
101.96
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
35

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 10052040
SID: 15035597
ChEMBL ID
CHEMBL562668
DrugBank ID
DB11745
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01298, Cannabinoid receptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
Ki = 0.12 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 0.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 7700 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( CP-945598 )
Drug Name CP-945598
Company Pfizer
Indication
Obesity
Discontinued in Phase 3
Target(s)
Cannabinoid receptor 1 (CB1)
 Target Info 
Antagonist