General Information of the Compound
Compound ID
CP0373207
Compound Name
2-Phenyl-2H,5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
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Structure
Formula
C15H10N4O2
Molecular Weight
278.271
Canonical SMILES
O=c1n(nc2n1c1ccccc1[nH]c2=O)-c1ccccc1
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InChI
InChI=1S/C15H10N4O2/c20-14-13-17-19(10-6-2-1-3-7-10)15(21)18(13)12-9-5-4-8-11(12)16-14/h1-9H,(H,16,20)
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InChIKey
UUODQJJEITZOBY-UHFFFAOYSA-N
Physicochemical Property
logP
1.3267
Rotatable Bonds
1
Heavy Atom Count
21
Polar Areas
72.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 10564520
SID: 15592228
ChEMBL ID
CHEMBL16242
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: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 80 nM
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