Details of the Drug

General Information of Drug (ID: DM50QBR)

Drug Name
MRS1062
Synonyms MRS-1062
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 370.4
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H18O4
IUPAC Name
3-hydroxy-6-methoxy-2-phenyl-2-(2-phenylethynyl)-3H-chromen-4-one
Canonical SMILES
COC1=CC2=C(C=C1)OC(C(C2=O)O)(C#CC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C24H18O4/c1-27-19-12-13-21-20(16-19)22(25)23(26)24(28-21,18-10-6-3-7-11-18)15-14-17-8-4-2-5-9-17/h2-13,16,23,26H,1H3
InChIKey
ITOHYACNWAMSCT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
18784677
TTD ID
D0G6SL

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 Antagonist [2]
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: 394).
2 Synthesis and biological activities of flavonoid derivatives as A3 adenosine receptor antagonists. J Med Chem. 1996 Jun 7;39(12):2293-301.