Details of the Drug

General Information of Drug (ID: DMYZGIK)

Drug Name

LUF5831

Synonyms

LUF 5831; LUF-5831

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)

312.3

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C15H12N4O2S
IUPAC Name: 2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile
Canonical SMILES: C1=CC(=CC=C1C2=C(C(=NC(=C2C#N)SCCO)N)C#N)O
InChI: InChI=1S/C15H12N4O2S/c16-7-11-13(9-1-3-10(21)4-2-9)12(8-17)15(19-14(11)18)22-6-5-20/h1-4,20-21H,5-6H2,(H2,18,19)
InChIKey: GYIHPWFWFRELQC-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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: 376).
2	Allosteric modulation, thermodynamics and binding to wild-type and mutant (T277A) adenosine A1 receptors of LUF5831, a novel nonadenosine-like agonist. Br J Pharmacol. 2006 Mar;147(5):533-41.