General Information of the Compound
Compound ID
CP0084237
Compound Name
6-Amino-hexanoic acid (9-chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-amide
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Structure
Formula
C19H19ClN6O2
Molecular Weight
398.854
Canonical SMILES
NCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
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InChI
InChI=1S/C19H19ClN6O2/c20-12-7-8-14-13(11-12)18-24-17(15-5-4-10-28-15)25-26(18)19(22-14)23-16(27)6-2-1-3-9-21/h4-5,7-8,10-11H,1-3,6,9,21H2,(H,22,23,27)
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InChIKey
UBKZMUWEMTYMDH-UHFFFAOYSA-N
Physicochemical Property
logP
3.6485
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
111.34
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 10649436
ChEMBL ID
CHEMBL319976
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 = 213 nM
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