General Information of the Compound
Compound ID
CP0110495
Compound Name
6-[2-(2-methylpropyl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-4-yl]-1,3-benzothiazole
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Structure
Formula
C18H18N4S2
Molecular Weight
354.504
Canonical SMILES
CC(C)Cc1nc(c([nH]1)-c1nc(C)cs1)-c1ccc2ncsc2c1
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InChI
InChI=1S/C18H18N4S2/c1-10(2)6-15-21-16(17(22-15)18-20-11(3)8-23-18)12-4-5-13-14(7-12)24-9-19-13/h4-5,7-10H,6H2,1-3H3,(H,21,22)
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InChIKey
VVPGCYJUHDLNJG-UHFFFAOYSA-N
Physicochemical Property
logP
5.31682
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
54.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 136105702
ChEMBL ID
CHEMBL2207993
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 = 43 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 9 nM