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

Logarithm of the Partition Coefficient (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]

------------------------------------------------------------------------------------

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.