General Information of the Compound
Compound ID
CP0525532
Compound Name
N-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
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Structure
Formula
C24H22N4O4S
Molecular Weight
462.531
Canonical SMILES
COc1cc(cc(OC)c1OC)C(=O)NC(=S)Nc1cccc(c1)-c1cn2ccccc2n1
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InChI
InChI=1S/C24H22N4O4S/c1-30-19-12-16(13-20(31-2)22(19)32-3)23(29)27-24(33)25-17-8-6-7-15(11-17)18-14-28-10-5-4-9-21(28)26-18/h4-14H,1-3H3,(H2,25,27,29,33)
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InChIKey
DWAVRWHGZVNIKQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.1539
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
86.12
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 57326302
SID: 136328284
ChEMBL ID
CHEMBL2031254
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
CL000426 Shh Light II Mus musculus (Mouse)  1
1
IC50 = 820 nM
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