General Information of the Compound
Compound ID
CP0392333
Compound Name
N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-4-morpholin-4-ylbenzamide
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Structure
Formula
C27H26N4O2
Molecular Weight
438.531
Canonical SMILES
Cc1ccc(NC(=O)c2ccc(cc2)N2CCOCC2)cc1-c1nc(c[nH]1)-c1ccccc1
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InChI
InChI=1S/C27H26N4O2/c1-19-7-10-22(17-24(19)26-28-18-25(30-26)20-5-3-2-4-6-20)29-27(32)21-8-11-23(12-9-21)31-13-15-33-16-14-31/h2-12,17-18H,13-16H2,1H3,(H,28,30)(H,29,32)
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InChIKey
KYWZXFGBEZZQSA-UHFFFAOYSA-N
Physicochemical Property
logP
5.14102
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
70.25
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: 24788668
SID: 49713222
ChEMBL ID
CHEMBL2160078
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
CL000633 TM3 Mus musculus (Mouse)  1
1
IC50 = 0.2 nM
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