General Information of the Compound
Compound ID
CP0278930
Compound Name
N-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]-4-(pyridin-2-ylmethoxy)benzamide
    Show/Hide
Structure
Formula
C23H19N3O2S
Molecular Weight
401.491
Canonical SMILES
Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1nccs1
    Show/Hide
InChI
InChI=1S/C23H19N3O2S/c1-16-5-6-18(23-25-12-13-29-23)14-21(16)26-22(27)17-7-9-20(10-8-17)28-15-19-4-2-3-11-24-19/h2-14H,15H2,1H3,(H,26,27)
    Show/Hide
InChIKey
PHBQBIRMGCWSED-UHFFFAOYSA-N
Physicochemical Property
logP
5.34482
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
64.11
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 67379418
ChEMBL ID
CHEMBL2059873
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 = 28 nM
   TI
   LI
   LO
   TS
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 = 44 nM
   TI
   LI
   LO
   TS