Details of the Drug

General Information of Drug (ID: DMBXKYR)

Drug Name

MRS1041

Synonyms

3,5,7-Triethoxyflavone; MRS-1041; CHEMBL72862; 3,5,7-triethoxy-2-phenyl-chromen-4-one; GTPL392; SCHEMBL1663784; BDBM50051347; 3,5,7-triethoxyflavone; 3,5,7-Triethoxy-2-phenyl-chromen-4-one

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)

354.4

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H22O5
IUPAC Name: 3,5,7-triethoxy-2-phenylchromen-4-one
Canonical SMILES: CCOC1=CC2=C(C(=C1)OCC)C(=O)C(=C(O2)C3=CC=CC=C3)OCC
InChI: InChI=1S/C21H22O5/c1-4-23-15-12-16(24-5-2)18-17(13-15)26-20(14-10-8-7-9-11-14)21(19(18)22)25-6-3/h7-13H,4-6H2,1-3H3
InChIKey: YMQQPRDUZIXHBJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10247549
TTD ID: D02SKN

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	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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: 392).
2	Synthesis and biological activities of flavonoid derivatives as A3 adenosine receptor antagonists. J Med Chem. 1996 Jun 7;39(12):2293-301.