General Information of the Compound
Compound ID
CP0510880
Compound Name
4-Benzylamino-2-phenyl-2H-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
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Structure
Formula
C22H17N5O
Molecular Weight
367.412
Canonical SMILES
O=c1n(nc2c(NCc3ccccc3)nc3ccccc3n12)-c1ccccc1
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InChI
InChI=1S/C22H17N5O/c28-22-26-19-14-8-7-13-18(19)24-20(23-15-16-9-3-1-4-10-16)21(26)25-27(22)17-11-5-2-6-12-17/h1-14H,15H2,(H,23,24)
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InChIKey
ZUEKHVLHKBLSKT-UHFFFAOYSA-N
Physicochemical Property
logP
3.6455
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
64.22
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 10499201
SID: 15524152
ChEMBL ID
CHEMBL16598
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 = 1700 nM
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