Details of the Drug

General Information of Drug (ID: DM8642Z)

Drug Name

4-Ethoxy-7-((E)-styryl)-furo[3,2-g]chromen-5-one

Synonyms

CHEMBL76874; MRS1066; GTPL396; MRS-1066; BDBM50051338; AKOS030557417

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)

332.3

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H16O4
IUPAC Name: 4-ethoxy-7-[(E)-2-phenylethenyl]furo[3,2-g]chromen-5-one
Canonical SMILES: CCOC1=C2C=COC2=CC3=C1C(=O)C=C(O3)/C=C/C4=CC=CC=C4
InChI: InChI=1S/C21H16O4/c1-2-23-21-16-10-11-24-18(16)13-19-20(21)17(22)12-15(25-19)9-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3/b9-8+
InChIKey: TZRUAYHMQMKKLT-CMDGGOBGSA-N

Cross-matching ID

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]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[2]

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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: 396).
2	Synthesis and biological activities of flavonoid derivatives as A3 adenosine receptor antagonists. J Med Chem. 1996 Jun 7;39(12):2293-301.