General Information of the Compound
Compound ID
CP0962180
Compound Name
1-amino-N-(pyridin-2-ylmethyl)benzo[4,5]imidazo[1,2-a]pyrazine-3-carboxamide dihydrchloride
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Structure
Formula
C17H16Cl2N6O
Molecular Weight
391.262
Canonical SMILES
Cl.Cl.Nc1nc(C(=O)NCc2ccccn2)cn2c1nc1ccccc12
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InChI
InChI=1S/C17H14N6O.2ClH/c18-15-16-22-12-6-1-2-7-14(12)23(16)10-13(21-15)17(24)20-9-11-5-3-4-8-19-11;;/h1-8,10H,9H2,(H2,18,21)(H,20,24);2*1H
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InChIKey
WRWJZCORCAMKGM-UHFFFAOYSA-N
Physicochemical Property
logP
2.6333
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
98.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 164946830
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: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 10.5 nM
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