General Information of the Compound
Compound ID
CP0539797
Compound Name
N-(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-2-phenylacetamide
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Structure
Formula
C23H17N5O2
Molecular Weight
395.422
Canonical SMILES
O=C(Cc1ccccc1)Nc1nc2ccccc2n2c1nn(-c1ccccc1)c2=O
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InChI
InChI=1S/C23H17N5O2/c29-20(15-16-9-3-1-4-10-16)25-21-22-26-28(17-11-5-2-6-12-17)23(30)27(22)19-14-8-7-13-18(19)24-21/h1-14H,15H2,(H,24,25,29)
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InChIKey
FDNUKFIVCORAHJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.2146
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
81.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 10834512
SID: 15875899
ChEMBL ID
CHEMBL280080
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 = 3.75 nM
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