Details of the Drug

General Information of Drug (ID: DM1K5E2)

Drug Name

MRS1086

Synonyms

MRS-1086

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): 2

Molecular Weight (mw)

442.5

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C25H30O7
IUPAC Name: 2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one
Canonical SMILES: CCOC1=CC(=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OCC)OCC)OCC)OCC
InChI: InChI=1S/C25H30O7/c1-6-27-16-11-12-18(19(13-16)29-8-3)24-25(31-10-5)23(26)22-20(30-9-4)14-17(28-7-2)15-21(22)32-24/h11-15H,6-10H2,1-5H3
InChIKey: JVGSHXMDRPGOQM-UHFFFAOYSA-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]

------------------------------------------------------------------------------------

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: 398).
2	Synthesis and biological activities of flavonoid derivatives as A3 adenosine receptor antagonists. J Med Chem. 1996 Jun 7;39(12):2293-301.