Details of the Drug

General Information of Drug (ID: DMMN42V)

Drug Name

MRS923

Synonyms

CHEMBL75169; 7555-80-8; 4H-1-Benzopyran-4-one, 2-(2,4-dimethoxyphenyl)-3,5,7-trimethoxy-; 2-(2,4-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one; Flavone, 2',3,4',5,7-pentamethoxy-; MRS923; Pentamethyl morin; AC1LCIM3; GTPL401; SCHEMBL1664225; CTK2G8883; MRS-923; DTXSID80348154; KPJGABLCRGWDRB-UHFFFAOYSA-N; 3,5,7,2',4'-pentamethoxyflavone; BDBM50049399; 2',3,4',5,7-Pentamethoxy flavone; AKOS030552861; 2-(2,4-Dimethoxy-phenyl)-3,5,7-trimethoxy-chromen-4-one; 2-(2,4-Dimethoxyphenyl)-3,5,7-trimethoxy-4H-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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

372.4

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C20H20O7
IUPAC Name: 2-(2,4-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one
Canonical SMILES: COC1=CC(=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC
InChI: InChI=1S/C20H20O7/c1-22-11-6-7-13(14(8-11)24-3)19-20(26-5)18(21)17-15(25-4)9-12(23-2)10-16(17)27-19/h6-10H,1-5H3
InChIKey: KPJGABLCRGWDRB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 631105
CAS Number: 7555-80-8
TTD ID: D07RSH

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)

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: 401).
2	Synthesis and biological activities of flavonoid derivatives as A3 adenosine receptor antagonists. J Med Chem. 1996 Jun 7;39(12):2293-301.