Details of the Drug

General Information of Drug (ID: DMKELWG)

Drug Name

MRS1084

Synonyms

4-(propyloxy)-7-trans-styrylvisnagin

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

346.4

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H18O4
IUPAC Name: 7-[(E)-2-phenylethenyl]-4-propoxyfuro[3,2-g]chromen-5-one
Canonical SMILES: CCCOC1=C2C=COC2=CC3=C1C(=O)C=C(O3)/C=C/C4=CC=CC=C4
InChI: InChI=1S/C22H18O4/c1-2-11-25-22-17-10-12-24-19(17)14-20-21(22)18(23)13-16(26-20)9-8-15-6-4-3-5-7-15/h3-10,12-14H,2,11H2,1H3/b9-8+
InChIKey: RCPBGBWHKGZPFO-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]

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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: 397).
2	Synthesis and biological activities of flavonoid derivatives as A3 adenosine receptor antagonists. J Med Chem. 1996 Jun 7;39(12):2293-301.