Details of the Drug

General Information of Drug (ID: DMQFWV7)

Drug Name

VUF-8507

Synonyms

VUF-8507; CHEMBL71053; N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide; GTPL476; SCHEMBL1003046; VUF8507; VUF 8507; BDBM50067096; N-[3-(2-pyridinyl)-1-isoquinolinyl]benzamide; 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)

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

325.4

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H15N3O
IUPAC Name: N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide
Canonical SMILES: C1=CC=C(C=C1)C(=O)NC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4
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)
InChIKey: FWRPUFITEHOETQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10448986
TTD ID: D04PLH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Inhibitor	[2]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[3]

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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: 476).
2	Isoquinoline and quinazoline urea analogues as antagonists for the human adenosine A(3) receptor. J Med Chem. 2000 Jun 1;43(11):2227-38.
3	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.