General Information of the Compound
Compound ID
CP0061180
Compound Name
N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3-iodophenyl)acetamide
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Structure
Formula
C21H13ClIN5O2
Molecular Weight
529.725
Canonical SMILES
Clc1ccc2nc(NC(=O)Cc3cccc(I)c3)n3nc(nc3c2c1)-c1ccco1
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InChI
InChI=1S/C21H13ClIN5O2/c22-13-6-7-16-15(11-13)20-26-19(17-5-2-8-30-17)27-28(20)21(24-16)25-18(29)10-12-3-1-4-14(23)9-12/h1-9,11H,10H2,(H,24,25,29)
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InChIKey
NLCXVPPXKXFHNE-UHFFFAOYSA-N
Physicochemical Property
logP
4.9767
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
85.32
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 10649879
SID: 15681476
ChEMBL ID
CHEMBL97307
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: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 882 nM
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