Details of the Drug

General Information of Drug (ID: DMKJ9WM)

Drug Name

MRS928

Synonyms

3,5,7-Trimethoxyflavone; 3,5,7-Trimethoxy-2-phenyl-4H-chromen-4-one; Galangin trimethyl ether; 26964-29-4; Galangin 3,5,7-trimethyl ether; 3,5,7-Trimethoxy-2-phenylchromen-4-one; Chromen-4-one, 3,5,7-trimethoxy-2-phenyl-; CHEMBL75772; CHEBI:5263; CBTHKWVPSIGKMI-UHFFFAOYSA-N; Flavone, 3,5,7-trimethoxy-; 3,5,7-Trimethoxy-2-phenyl-chromen-4-one; AC1L3LSQ; C10045; AC1Q6E1K; GTPL402; 3,5,7-Tri-O-methylgalangin; MEGxp0_001894; 4H-1-Benzopyran-4-one, 3,5,7-trimethoxy-2-phenyl-; SCHEMBL1664287; CTK8D5933; ACon1_000793; galangin trimethyl ether

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)

312.3

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C18H16O5
IUPAC Name: 3,5,7-trimethoxy-2-phenylchromen-4-one
Canonical SMILES: COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC=CC=C3)OC
InChI: InChI=1S/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKey: CBTHKWVPSIGKMI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 117900
ChEBI ID: CHEBI:5263
CAS Number: 26964-29-4
TTD ID: D0I1EP

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: 402).
2	Synthesis and biological activities of flavonoid derivatives as A3 adenosine receptor antagonists. J Med Chem. 1996 Jun 7;39(12):2293-301.