General Information of the Compound
Compound ID
CP0044990
Compound Name
5-benzyl-2,3,4-trihydroxy-N-phenylbenzamide
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Synonyms
CHEMBL214965
N-phenyl-2,3,4-trihydroxy-5-benzyl-benzamide
SCHEMBL15313847
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Structure
Formula
C20H17NO4
Molecular Weight
335.359
Canonical SMILES
Oc1c(O)c(Cc2ccccc2)cc(C(=O)Nc2ccccc2)c1O
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InChI
InChI=1S/C20H17NO4/c22-17-14(11-13-7-3-1-4-8-13)12-16(18(23)19(17)24)20(25)21-15-9-5-2-6-10-15/h1-10,12,22-24H,11H2,(H,21,25)
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InChIKey
QFCGWKILQYTRID-UHFFFAOYSA-N
Physicochemical Property
logP
3.6465
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
89.79
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 16090304
SID: 24736292
ChEMBL ID
CHEMBL214965
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: PT01216, Apoptosis regulator Bcl-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000048 PC-3 Homo sapiens (Human)  1
1
IC50 = 5000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7200 nM
2 Ki = 8300 nM
Clinical Information about the Compound
Drug 1 ( N-phenyl-2,3,4-trihydroxy-5-benzyl-benzamide )
Drug Name N-phenyl-2,3,4-trihydroxy-5-benzyl-benzamide
Target(s)
Apoptosis regulator Bcl-2 (BCL-2)
Inhibitor