General Information of the Compound
Compound ID
CP0525885
Compound Name
N-(1H-benzimidazol-2-yl)-4-benzoylbenzamide
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Structure
Formula
C21H15N3O2
Molecular Weight
341.37
Canonical SMILES
O=C(Nc1nc2ccccc2[nH]1)c1ccc(cc1)C(=O)c1ccccc1
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InChI
InChI=1S/C21H15N3O2/c25-19(14-6-2-1-3-7-14)15-10-12-16(13-11-15)20(26)24-21-22-17-8-4-5-9-18(17)23-21/h1-13H,(H2,22,23,24,26)
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InChIKey
KKLDFKDCGQCPEZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.0462
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
74.85
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 21449937
ChEMBL ID
CHEMBL4648170
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: PT01587, Stearoyl-CoA desaturase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000401 NCI-H2122 Homo sapiens (Human)  1
1
IC50 = 42 nM
   TI
   LI
   LO
   TS
CL000962 NCI-H2009 Homo sapiens (Human)  1
1
IC50 = 1800 nM
   TI
   LI
   LO
   TS