Details of the Drug

General Information of Drug (ID: DMFJHMQ)

Drug Name
MRS1486
Synonyms MRS-1486
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) 385.5
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H27NO3S
IUPAC Name
ethyl 4-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-6-propylpyridine-3-carboxylate
Canonical SMILES
CCCC1=NC(=C(C(=C1C(=O)SCC)CC)C(=O)OCC)C2=CC=CC=C2
InChI
InChI=1S/C22H27NO3S/c1-5-12-17-18(22(25)27-8-4)16(6-2)19(21(24)26-7-3)20(23-17)15-13-10-9-11-14-15/h9-11,13-14H,5-8,12H2,1-4H3
InChIKey
GSMBGLUYORHXJR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9843120
TTD ID
D0O2AV

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: 472).
2 Structure-activity relationships and molecular modeling of 3, 5-diacyl-2,4-dialkylpyridine derivatives as selective A3 adenosine receptor antagonists. J Med Chem. 1998 Aug 13;41(17):3186-201.