General Information of the Compound
Compound ID
CP0405558
Compound Name
4-(cyclopentylamino)-2-m-tolyl-[1,2,4]triazolo[4,3-a]quinoxalin-1(2H)-one
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Structure
Formula
C21H21N5O
Molecular Weight
359.433
Canonical SMILES
Cc1cccc(c1)-n1nc2c(NC3CCCC3)nc3ccccc3n2c1=O
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InChI
InChI=1S/C21H21N5O/c1-14-7-6-10-16(13-14)26-21(27)25-18-12-5-4-11-17(18)23-19(20(25)24-26)22-15-8-2-3-9-15/h4-7,10-13,15H,2-3,8-9H2,1H3,(H,22,23)
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InChIKey
WITWYNVZVUALQW-UHFFFAOYSA-N
Physicochemical Property
logP
3.69632
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
64.22
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 10451086
SID: 15472593
ChEMBL ID
CHEMBL276321
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 = 1.259 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 = 27.5 nM
   TI
   LI
   LO
   TS