General Information of the Compound
Compound ID
CP0437815
Compound Name
N-[5-(1H-benzimidazol-2-yl)-2,4-dimethylphenyl]-4-(pyridin-2-ylmethoxy)benzamide
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Structure
Formula
C28H24N4O2
Molecular Weight
448.526
Canonical SMILES
Cc1cc(C)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1nc2ccccc2[nH]1
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InChI
InChI=1S/C28H24N4O2/c1-18-15-19(2)26(16-23(18)27-30-24-8-3-4-9-25(24)31-27)32-28(33)20-10-12-22(13-11-20)34-17-21-7-5-6-14-29-21/h3-16H,17H2,1-2H3,(H,30,31)(H,32,33)
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InChIKey
KSZFASRKOSEUKA-UHFFFAOYSA-N
Physicochemical Property
logP
6.07304
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
79.9
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 141233599
ChEMBL ID
CHEMBL4637218
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: PT02397, Protein smoothened
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000387 C3H/10T1/2 clone 8 Mus musculus (Mouse)  1
1
EC50 = 3.1 nM
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