General Information of the Compound
Compound ID
CP0282934
Compound Name
4-[4-(1,3-benzodioxol-5-yl)-5-(1,3-thiazol-2-yl)-1H-imidazol-2-yl]benzamide
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Structure
Formula
C20H14N4O3S
Molecular Weight
390.424
Canonical SMILES
NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1nccs1)-c1ccc2OCOc2c1
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InChI
InChI=1S/C20H14N4O3S/c21-18(25)11-1-3-12(4-2-11)19-23-16(17(24-19)20-22-7-8-28-20)13-5-6-14-15(9-13)27-10-26-14/h1-9H,10H2,(H2,21,25)(H,23,24)
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InChIKey
KPLOBSYPRROJOR-UHFFFAOYSA-N
Physicochemical Property
logP
3.6948
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
103.12
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 57403566
ChEMBL ID
CHEMBL1957648
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: PT01221, TGF-beta receptor type-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 2700 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1100 nM