General Information of the Compound
Compound ID
CP0217073
Compound Name
7-Amino-heptanoic acid (9-chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-amide
    Show/Hide
Structure
Formula
C20H21ClN6O2
Molecular Weight
412.881
Canonical SMILES
NCCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
    Show/Hide
InChI
InChI=1S/C20H21ClN6O2/c21-13-8-9-15-14(12-13)19-25-18(16-6-5-11-29-16)26-27(19)20(23-15)24-17(28)7-3-1-2-4-10-22/h5-6,8-9,11-12H,1-4,7,10,22H2,(H,23,24,28)
    Show/Hide
InChIKey
IVPJFFDELHCLRM-UHFFFAOYSA-N
Physicochemical Property
logP
4.0386
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
111.34
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
29

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 10602212
ChEMBL ID
CHEMBL319941
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 = 346 nM
   TI
   LI
   LO
   TS