General Information of the Compound
Compound ID
CP0063402
Compound Name
(S)-6-(2-(2-amino-3-(4-(trifluoromethyl)phenyl)propylamino)thiazol-5-yl)-1-methyl-1H-benzo[d]imidazol-2(3H)-one
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Structure
Formula
C21H20F3N5OS
Molecular Weight
447.486
Canonical SMILES
Cn1c2cc(ccc2[nH]c1=O)-c1cnc(NC[C@@H](N)Cc2ccc(cc2)C(F)(F)F)s1
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InChI
InChI=1S/C21H20F3N5OS/c1-29-17-9-13(4-7-16(17)28-20(29)30)18-11-27-19(31-18)26-10-15(25)8-12-2-5-14(6-3-12)21(22,23)24/h2-7,9,11,15H,8,10,25H2,1H3,(H,26,27)(H,28,30)/t15-/m0/s1
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InChIKey
FLAQHSSOAXIOIA-HNNXBMFYSA-N
Physicochemical Property
logP
3.9908
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
88.73
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 23654345
SID: 46526597
ChEMBL ID
CHEMBL1082016
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: PT00845, RAC-alpha serine/threonine-protein kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000102 U-87MG ATCC Homo sapiens (Human)  1
1
IC50 = 630 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 15.4 nM