General Information of the Compound
Compound ID
CP0540374
Compound Name
N-(6-pyrimidin-5-yloxypyrazin-2-yl)-1,3-thiazole-4-carboxamide
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Structure
Formula
C12H8N6O2S
Molecular Weight
300.303
Canonical SMILES
O=C(Nc1cncc(Oc2cncnc2)n1)c1cscn1
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InChI
InChI=1S/C12H8N6O2S/c19-12(9-5-21-7-16-9)18-10-3-13-4-11(17-10)20-8-1-14-6-15-2-8/h1-7H,(H,17,18,19)
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InChIKey
DLWJDIGHAHXMIX-UHFFFAOYSA-N
Physicochemical Property
logP
1.7677
Rotatable Bonds
4
Heavy Atom Count
21
Polar Areas
102.78
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
21

"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: 118707812
ChEMBL ID
CHEMBL3314835
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: PT01247, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000050 HEK293-A Homo sapiens (Human)  1
1
IC50 > 10000 nM
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