General Information of the Compound
Compound ID
CP0394306
Compound Name
1-[[2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]quinoxalin-4-yl]amino]propan-2-ol
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Structure
Formula
C16H15N5O2
Molecular Weight
309.329
Canonical SMILES
CC(O)CNc1nc2ccccc2n2nc(nc12)-c1ccco1
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InChI
InChI=1S/C16H15N5O2/c1-10(22)9-17-15-16-19-14(13-7-4-8-23-13)20-21(16)12-6-3-2-5-11(12)18-15/h2-8,10,22H,9H2,1H3,(H,17,18)
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InChIKey
ADFYNOLTDCSOFK-UHFFFAOYSA-N
Physicochemical Property
logP
2.3302
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
88.48
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
23

"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: 44452536
ChEMBL ID
CHEMBL259178
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 = 3.981 nM
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 47.86 nM
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 67.61 nM
   TI
   LI
   LO
   TS
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 22.91 nM
   TI
   LI
   LO
   TS