Details of the Drug

General Information of Drug (ID: DMAEW9M)

Drug Name
MRS1067
Synonyms MRS-1067
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): 1 Molecular Weight (mw) 363.2
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H16Cl2O3
IUPAC Name
3,6-dichloro-2-(4-methyl-2-propan-2-yloxyphenyl)chromen-4-one
Canonical SMILES
CC1=CC(=C(C=C1)C2=C(C(=O)C3=C(O2)C=CC(=C3)Cl)Cl)OC(C)C
InChI
InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
InChIKey
PWGZOUCWGRTPSM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
252716
CAS Number
70460-45-6
TTD ID
D00CVD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Antagonist [2]
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: 466).
2 Pharmacological characterization of novel A3 adenosine receptor-selective antagonists. Neuropharmacology. 1997 Sep;36(9):1157-65.