General Information of the Compound
Compound ID
CP0384189
Compound Name
4-(5-Amino-7-phenethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-phenol
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Structure
Formula
C20H17N7O
Molecular Weight
371.404
Canonical SMILES
Nc1nc2n(CCc3ccccc3)ncc2c2nc(nn12)-c1ccc(O)cc1
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InChI
InChI=1S/C20H17N7O/c21-20-24-18-16(12-22-26(18)11-10-13-4-2-1-3-5-13)19-23-17(25-27(19)20)14-6-8-15(28)9-7-14/h1-9,12,28H,10-11H2,(H2,21,24)
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InChIKey
NVZPXCAHWZJVHG-UHFFFAOYSA-N
Physicochemical Property
logP
2.6715
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
107.15
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
28

"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: 135470411
SID: 16124683
ChEMBL ID
CHEMBL279975
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 > 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 1000 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 > 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 1000 nM
   TI
   LI
   LO
   TS