General Information of the Compound
Compound ID
CP0378609
Compound Name
4-bromo-N-(6-pyrimidin-5-yloxypyrazin-2-yl)pyridine-2-carboxamide
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Structure
Formula
C14H9BrN6O2
Molecular Weight
373.17
Canonical SMILES
Brc1ccnc(c1)C(=O)Nc1cncc(Oc2cncnc2)n1
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InChI
InChI=1S/C14H9BrN6O2/c15-9-1-2-19-11(3-9)14(22)21-12-6-16-7-13(20-12)23-10-4-17-8-18-5-10/h1-8H,(H,20,21,22)
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InChIKey
LVSODIJLSCSIMR-UHFFFAOYSA-N
Physicochemical Property
logP
2.4687
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
102.78
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 118707827
ChEMBL ID
CHEMBL3314851
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 = 100 nM
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