General Information of the Compound
Compound ID
CP0506552
Compound Name
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-methoxybenzamide
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Structure
Formula
C21H16ClN3O2
Molecular Weight
377.831
Canonical SMILES
COc1ccccc1C(=O)Nc1ccc(Cl)c(c1)-c1nc2ccccc2[nH]1
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InChI
InChI=1S/C21H16ClN3O2/c1-27-19-9-5-2-6-14(19)21(26)23-13-10-11-16(22)15(12-13)20-24-17-7-3-4-8-18(17)25-20/h2-12H,1H3,(H,23,26)(H,24,25)
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InChIKey
FHAVXGOLQVVZBK-UHFFFAOYSA-N
Physicochemical Property
logP
5.1442
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
67.01
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 45484505
ChEMBL ID
CHEMBL578143
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 = 876 nM
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