General Information of the Compound
Compound ID
CP0335276
Compound Name
2-methylpropyl N-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]carbamate
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Structure
Formula
C20H21N5O2S2
Molecular Weight
427.555
Canonical SMILES
CC(C)COC(=O)NCc1nc(c([nH]1)-c1nc(C)cs1)-c1ccc2ncsc2c1
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InChI
InChI=1S/C20H21N5O2S2/c1-11(2)8-27-20(26)21-7-16-24-17(18(25-16)19-23-12(3)9-28-19)13-4-5-14-15(6-13)29-10-22-14/h4-6,9-11H,7-8H2,1-3H3,(H,21,26)(H,24,25)
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InChIKey
FMPROYAQAQOEAE-UHFFFAOYSA-N
Physicochemical Property
logP
5.00052
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
92.79
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
29

"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: 136105653
ChEMBL ID
CHEMBL2208237
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 = 36 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5.5 nM