General Information of the Compound
Compound ID
CP0340520
Compound Name
N-[2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-(pyridin-2-ylmethoxy)benzamide
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Structure
Formula
C24H19F3N4O2
Molecular Weight
452.436
Canonical SMILES
Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc([nH]1)C(F)(F)F
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InChI
InChI=1S/C24H19F3N4O2/c1-15-5-6-17(22-29-13-21(31-22)24(25,26)27)12-20(15)30-23(32)16-7-9-19(10-8-16)33-14-18-4-2-3-11-28-18/h2-13H,14H2,1H3,(H,29,31)(H,30,32)
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InChIKey
BQZARCIQCQXWNH-UHFFFAOYSA-N
Physicochemical Property
logP
5.63022
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
79.9
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 70688555
ChEMBL ID
CHEMBL2059863
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: PT04361, 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 = 22 nM
   TI
   LI
   LO
   TS
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 = 2.4 nM
   TI
   LI
   LO
   TS