Details of the Drug

General Information of Drug (ID: DMSKWL7)

Drug Name

MRS1088

Synonyms

3,6-dichloroflavone; MRS-1088; NSC-74876

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)

291.1

Logarithm of the Partition Coefficient (xlogp)

5

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H8Cl2O2
IUPAC Name: 3,6-dichloro-2-phenylchromen-4-one
Canonical SMILES: C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=CC(=C3)Cl)Cl
InChI: InChI=1S/C15H8Cl2O2/c16-10-6-7-12-11(8-10)14(18)13(17)15(19-12)9-4-2-1-3-5-9/h1-8H
InChIKey: PTNKLWUWHUGKTA-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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)

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: 429).
2	Synthesis and biological activities of flavonoid derivatives as A3 adenosine receptor antagonists. J Med Chem. 1996 Jun 7;39(12):2293-301.