General Information of the Compound
Compound ID
CP0464144
Compound Name
4-(2,2-Diphenyl-ethylamino)-2-phenyl-2H-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
    Show/Hide
Structure
Formula
C29H23N5O
Molecular Weight
457.537
Canonical SMILES
O=c1n(nc2c(NCC(c3ccccc3)c3ccccc3)nc3ccccc3n12)-c1ccccc1
    Show/Hide
InChI
InChI=1S/C29H23N5O/c35-29-33-26-19-11-10-18-25(26)31-27(28(33)32-34(29)23-16-8-3-9-17-23)30-20-24(21-12-4-1-5-13-21)22-14-6-2-7-15-22/h1-19,24H,20H2,(H,30,31)
    Show/Hide
InChIKey
DGGBTTQRSUZHEO-UHFFFAOYSA-N
Physicochemical Property
logP
5.2774
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
64.22
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
35

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 10551807
SID: 15578878
ChEMBL ID
CHEMBL16010
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 = 1020 nM
   TI
   LI
   LO
   TS