General Information of the Compound
Compound ID
CP0446305
Compound Name
2-[7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)imidazo[1,2-a]pyrimidin-2-yl]-1,3-thiazole
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Structure
Formula
C16H12N8S
Molecular Weight
348.395
Canonical SMILES
Cc1cc(C)n2nc(nc2n1)-c1ccn2cc(nc2n1)-c1nccs1
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InChI
InChI=1S/C16H12N8S/c1-9-7-10(2)24-16(18-9)21-13(22-24)11-3-5-23-8-12(20-15(23)19-11)14-17-4-6-25-14/h3-8H,1-2H3
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InChIKey
ZYCQDAAMBJOOGC-UHFFFAOYSA-N
Physicochemical Property
logP
2.57434
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
86.16
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
25

"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: 129051755
ChEMBL ID
CHEMBL4165454
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: PT01875, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 458 nM
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