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]

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: CHEMBL75772
CAS Number: 26964-29-4
TTD ID: D0I1EP

Drug-Molecule Activity Atlas (DMA)^NEW

Click to Jump to the Detailed DMA Information of This Drug

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]

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.