General Information of the Compound
Compound ID
CP0059956
Compound Name
2-(6-(4-acetylpiperazin-1-yl)pyrimidin-4-ylamino)thiazole-5-carbonitrile
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Structure
Formula
C14H15N7OS
Molecular Weight
329.389
Canonical SMILES
CC(=O)N1CCN(CC1)c1cc(Nc2ncc(s2)C#N)ncn1
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InChI
InChI=1S/C14H15N7OS/c1-10(22)20-2-4-21(5-3-20)13-6-12(17-9-18-13)19-14-16-8-11(7-15)23-14/h6,8-9H,2-5H2,1H3,(H,16,17,18,19)
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InChIKey
YXOCOTDGBVGRJE-UHFFFAOYSA-N
Physicochemical Property
logP
1.21688
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
98.04
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
23

"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: 21934637
ChEMBL ID
CHEMBL203585
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: PT00864, Vascular endothelial growth factor receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 44 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 13 nM