Details of the Drug

General Information of Drug (ID: DMYAHU3)

Drug Name
MRS1065
Synonyms MRS 1065
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) 318.3
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H14O4
IUPAC Name
4-methoxy-7-[(E)-2-phenylethenyl]furo[3,2-g]chromen-5-one
Canonical SMILES
COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C20H14O4/c1-22-20-15-9-10-23-17(15)12-18-19(20)16(21)11-14(24-18)8-7-13-5-3-2-4-6-13/h2-12H,1H3/b8-7+
InChIKey
HTBFQFPYNPJVLO-BQYQJAHWSA-N
Cross-matching ID
PubChem CID
10710647
ChEBI ID
CHEMBL75590
CAS Number
138565-05-6
TTD ID
D09TBE
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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]
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Antagonist [2]
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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: 395).
2 Synthesis and biological activities of flavonoid derivatives as A3 adenosine receptor antagonists. J Med Chem. 1996 Jun 7;39(12):2293-301.