General Information of the Compound
Compound ID
CP0902236
Compound Name
N-benzyl-4-cyano-N-(3-(2-(3-methylbenzylamino)-2-oxoethyl)phenyl)benzamide
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Structure
Formula
C31H27N3O2
Molecular Weight
473.576
Canonical SMILES
Cc1cccc(CNC(=O)Cc2cccc(N(Cc3ccccc3)C(=O)c3ccc(C#N)cc3)c2)c1
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InChI
InChI=1S/C31H27N3O2/c1-23-7-5-11-27(17-23)21-33-30(35)19-26-10-6-12-29(18-26)34(22-25-8-3-2-4-9-25)31(36)28-15-13-24(20-32)14-16-28/h2-18H,19,21-22H2,1H3,(H,33,35)
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InChIKey
AFDINYYAACAQIH-UHFFFAOYSA-N
Physicochemical Property
logP
5.5726
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
73.2
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
36

"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: 46056729
ChEMBL ID
CHEMBL4162733
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: PT02397, Protein smoothened
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 > 10000 nM
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