General Information of the Compound
Compound ID
CP0448312
Compound Name
N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide
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Synonyms
BDBM50067096
CHEMBL71053
GTPL476
N-(3-(pyridin-2-yl)isoquinolin-1-yl)benzamide
N-(3-Pyridin-2-yl-isoquinolin-1-yl)-benzamide
N-(3-Pyridin-2-yl-isoquinolin-1-yl)-benzamide(VUF8507)
N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide
N-[3-(2-pyridinyl)-1-isoquinolinyl]benzamide
SCHEMBL1003046
VUF 8507
VUF-8507
VUF8507
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Structure
Formula
C21H15N3O
Molecular Weight
325.371
Canonical SMILES
O=C(Nc1nc(cc2ccccc12)-c1ccccn1)c1ccccc1
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InChI
InChI=1S/C21H15N3O/c25-21(15-8-2-1-3-9-15)24-20-17-11-5-4-10-16(17)14-19(23-20)18-12-6-7-13-22-18/h1-14H,(H,23,24,25)
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InChIKey
FWRPUFITEHOETQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.5491
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
54.88
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: 10448986
SID: 15470276
ChEMBL ID
CHEMBL71053
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 = 200 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 200 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( VUF-8507 )
Drug Name VUF-8507
Target(s)
Adenosine A1 receptor (ADORA1)
Inhibitor
Adenosine A3 receptor (ADORA3)
Inhibitor