General Information of the Compound
Compound ID
CP0439178
Compound Name
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]benzamide
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Structure
Formula
C20H14ClN3O
Molecular Weight
347.805
Canonical SMILES
Clc1ccc(NC(=O)c2ccccc2)cc1-c1nc2ccccc2[nH]1
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InChI
InChI=1S/C20H14ClN3O/c21-16-11-10-14(22-20(25)13-6-2-1-3-7-13)12-15(16)19-23-17-8-4-5-9-18(17)24-19/h1-12H,(H,22,25)(H,23,24)
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InChIKey
NIEIBVAPUDRSFS-UHFFFAOYSA-N
Physicochemical Property
logP
5.1356
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
57.78
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
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: 875961
ChEMBL ID
CHEMBL579397
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: PT02715, Sonic hedgehog protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000426 Shh Light II Mus musculus (Mouse)  1
1
IC50 = 163 nM
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