Details of the Drug

General Information of Drug (ID: DM8OTAG)

Drug Name

VUF-8504

Synonyms

CHEMBL130499; GTPL475; 4-methoxy-N-(2-pyridin-2-ylquinazolin-4-yl)benzamide; VUF8504; VUF 8504; BDBM50067117; 4-Methoxy-N-[2-(2-pyridinyl)quinazoline-4-yl]benzamide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

355.4

Topological Polar Surface Area (xlogp)

3.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H17N3O2
IUPAC Name: 4-methoxy-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide
Canonical SMILES: COC1=CC=C(C=C1)C(=O)NC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4
InChI: InChI=1S/C22H17N3O2/c1-27-17-11-9-15(10-12-17)22(26)25-21-18-7-3-2-6-16(18)14-20(24-21)19-8-4-5-13-23-19/h2-14H,1H3,(H,24,25,26)
InChIKey: VLGYXUZBVKQWQO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10247610
TTD ID: D06FNT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 475).
2	Pharmacophore based receptor modeling: the case of adenosine A3 receptor antagonists. An approach to the optimization of protein models. J Med Chem. 2006 Jul 13;49(14):4085-97.
3	A role for central A3-adenosine receptors. Mediation of behavioral depressant effects. FEBS Lett. 1993 Dec 20;336(1):57-60.
4	2-Amino-5-benzoyl-4-phenylthiazoles: Development of potent and selective adenosine A1 receptor antagonists. Bioorg Med Chem. 2010 Mar 15;18(6):2195-2203.
5	Spiroindolones, a potent compound class for the treatment of malaria. Science. 2010 Sep 3;329(5996):1175-80.
6	2011 Pipeline of Can-Fite BioPharm.
7	Synthesis and evaluation of 1,2,4-triazolo[1,5-c]pyrimidine derivatives as A2A receptor-selective antagonists. Bioorg Med Chem Lett. 2010 Oct 1;20(19):5690-4.
8	2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacolog... J Med Chem. 2005 Nov 3;48(22):6887-96.
9	Protein kinase C protects preconditioned rabbit hearts by increasing sensitivity of adenosine A2b-dependent signaling during early reperfusion. J Mol Cell Cardiol. 2007 Sep;43(3):262-71.
10	Novel amino acid derived natural products from the ascidian Atriolum robustum: identification and pharmacological characterization of a unique aden... J Med Chem. 2004 Apr 22;47(9):2243-55.