General Information of the Compound
Compound ID
CP0403741
Compound Name
5-Butyl-9-chloro-2-(4-methoxy-phenyl)-[1,2,4]triazolo[1,5-c]quinazoline
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Structure
Formula
C20H19ClN4O
Molecular Weight
366.852
Canonical SMILES
CCCCc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccc(OC)cc1
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InChI
InChI=1S/C20H19ClN4O/c1-3-4-5-18-22-17-11-8-14(21)12-16(17)20-23-19(24-25(18)20)13-6-9-15(26-2)10-7-13/h6-12H,3-5H2,1-2H3
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InChIKey
RJBNBAZSSSSPMS-UHFFFAOYSA-N
Physicochemical Property
logP
4.9491
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
52.31
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 17863130
ChEMBL ID
CHEMBL124897
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: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 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
IC50 = 33 nM
   TI
   LI
   LO
   TS