General Information of the Compound
Compound ID
CP0430859
Compound Name
N'-(3-pyridin-2-ylisoquinolin-1-yl)benzenecarboximidamide
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Structure
Formula
C21H16N4
Molecular Weight
324.387
Canonical SMILES
NC(=Nc1nc(cc2ccccc12)-c1ccccn1)c1ccccc1
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InChI
InChI=1S/C21H16N4/c22-20(15-8-2-1-3-9-15)25-21-17-11-5-4-10-16(17)14-19(24-21)18-12-6-7-13-23-18/h1-14H,(H2,22,24,25)
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InChIKey
KGSHAJBYUHHTJW-UHFFFAOYSA-N
Physicochemical Property
logP
4.3338
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
64.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 463105
SID: 15445597
ChEMBL ID
CHEMBL72897
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 = 730 nM
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