General Information of the Compound
Compound ID
CP0181524
Compound Name
2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
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Structure
Formula
C30H33FN8O2S
Molecular Weight
588.713
Canonical SMILES
CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
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InChI
InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
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InChIKey
REQQVBGILUTQNN-UHFFFAOYSA-N
CAS
1628260-79-6
Physicochemical Property
logP
3.4324
Rotatable Bonds
7
Heavy Atom Count
42
Polar Areas
104.24
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
10
Complexity
42

"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: 90420193
ChEMBL ID
CHEMBL3828074
DrugBank ID
DB15403
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: PT01786, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 3.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.01 nM
2 IC50 = 1.3 nM
3 IC50 = 2.9 nM
4 IC50 = 3.1 nM
5 IC50 = 3.9 nM
6 IC50 = 100 nM
7 IC50 = 131 nM
8 IC50 = 242 nM
9 IC50 > 100 nM
10 Ki = 15 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 8320 nM
   TI
   LI
   LO
   TS