General Information of the Compound
Compound ID
CP0502795
Compound Name
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(dimethylamino)benzamide
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Structure
Formula
C22H19ClN4O
Molecular Weight
390.874
Canonical SMILES
CN(C)c1ccc(cc1)C(=O)Nc1ccc(Cl)c(c1)-c1nc2ccccc2[nH]1
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InChI
InChI=1S/C22H19ClN4O/c1-27(2)16-10-7-14(8-11-16)22(28)24-15-9-12-18(23)17(13-15)21-25-19-5-3-4-6-20(19)26-21/h3-13H,1-2H3,(H,24,28)(H,25,26)
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InChIKey
WOPLMFZBXCPXQI-UHFFFAOYSA-N
Physicochemical Property
logP
5.2016
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
61.02
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 45484432
ChEMBL ID
CHEMBL584688
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 = 190 nM
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