General Information of the Compound
Compound ID
CP0137307
Compound Name
N-[4-fluoro-5-(1H-imidazol-2-yl)-2-methylphenyl]-4-(pyridin-2-ylmethoxy)benzamide
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Structure
Formula
C23H19FN4O2
Molecular Weight
402.429
Canonical SMILES
Cc1cc(F)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc[nH]1
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InChI
InChI=1S/C23H19FN4O2/c1-15-12-20(24)19(22-26-10-11-27-22)13-21(15)28-23(29)16-5-7-18(8-6-16)30-14-17-4-2-3-9-25-17/h2-13H,14H2,1H3,(H,26,27)(H,28,29)
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InChIKey
PSQRFWCESROCRS-UHFFFAOYSA-N
Physicochemical Property
logP
4.75052
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
79.9
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 68780150
ChEMBL ID
CHEMBL4636326
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 = 17 nM
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