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]
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
PubChem CID
252696
ChEBI ID
CHEMBL309566
CAS Number
13179-00-5
TTD ID
D09NEP
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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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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.