General Information of the Compound
Compound ID
CP0340521
Compound Name
N-[2-methyl-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]-4-(pyridin-2-ylmethoxy)benzamide
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Structure
Formula
C28H28N4O3S
Molecular Weight
500.624
Canonical SMILES
Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc(CN2CCOCC2)s1
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InChI
InChI=1S/C28H28N4O3S/c1-20-5-6-22(28-30-17-25(36-28)18-32-12-14-34-15-13-32)16-26(20)31-27(33)21-7-9-24(10-8-21)35-19-23-4-2-3-11-29-23/h2-11,16-17H,12-15,18-19H2,1H3,(H,31,33)
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InChIKey
FPCRNQDPAAFAKL-UHFFFAOYSA-N
Physicochemical Property
logP
5.17702
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
76.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 68747277
ChEMBL ID
CHEMBL2059872
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 > 145 nM
   TI
   LI
   LO
   TS
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 = 42 nM
   TI
   LI
   LO
   TS