General Information of the Compound
Compound ID
CP0508565
Compound Name
3-(5-chloranyl-2-oxidanyl-phenyl)-3-phenyl-N-(1-phenylethyl)propanamide
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Structure
Formula
C23H22ClNO2
Molecular Weight
379.887
Canonical SMILES
CC(NC(=O)CC(c1ccccc1)c1cc(Cl)ccc1O)c1ccccc1
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InChI
InChI=1S/C23H22ClNO2/c1-16(17-8-4-2-5-9-17)25-23(27)15-20(18-10-6-3-7-11-18)21-14-19(24)12-13-22(21)26/h2-14,16,20,26H,15H2,1H3,(H,25,27)
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InChIKey
BVUPPEKHPNFPLW-UHFFFAOYSA-N
Physicochemical Property
logP
5.445
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
49.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
27

"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: 2951983
ChEMBL ID
CHEMBL1334133
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: PT06172, Mothers against decapentaplegic homolog 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
Potency ~ 29092.9 nM
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