General Information of the Compound
Compound ID
CP0420187
Compound Name
5-cyclohexyl-1-(2,4-dichlorophenyl)-3-methyl-2-(4-vinylphenyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one
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Structure
Formula
C28H28Cl2N2O
Molecular Weight
479.451
Canonical SMILES
Cc1c2c(CCN(C3CCCCC3)C2=O)n(c1-c1ccc(C=C)cc1)-c1ccc(Cl)cc1Cl
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InChI
InChI=1S/C28H28Cl2N2O/c1-3-19-9-11-20(12-10-19)27-18(2)26-25(32(27)24-14-13-21(29)17-23(24)30)15-16-31(28(26)33)22-7-5-4-6-8-22/h3,9-14,17,22H,1,4-8,15-16H2,2H3
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InChIKey
CEBQNYJQEFWDTE-UHFFFAOYSA-N
Physicochemical Property
logP
7.73352
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
25.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
33

"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: 44426306
ChEMBL ID
CHEMBL387782
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 9.8 nM
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