General Information of the Compound
Compound ID
CP0430486
Compound Name
4-(cyclopentylamino)-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-1(2H)-one
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Structure
Formula
C20H19N5O
Molecular Weight
345.406
Canonical SMILES
O=c1n(nc2c(NC3CCCC3)nc3ccccc3n12)-c1ccccc1
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InChI
InChI=1S/C20H19N5O/c26-20-24-17-13-7-6-12-16(17)22-18(21-14-8-4-5-9-14)19(24)23-25(20)15-10-2-1-3-11-15/h1-3,6-7,10-14H,4-5,8-9H2,(H,21,22)
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InChIKey
QFQPDPFKUGXQSB-UHFFFAOYSA-N
Physicochemical Property
logP
3.3879
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
64.22
Hydrogen Bond Donor Count
1
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: 10043187
SID: 15026354
ChEMBL ID
CHEMBL280278
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: PT00840, Adenosine receptor A1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.3981 nM
   TI
   LI
   LO
   TS
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 = 55.4 nM
   TI
   LI
   LO
   TS