Details of the Drug

General Information of Drug (ID: DMGJ0IE)

Drug Name
MRS1186
Synonyms MRS-1186
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) 341.75
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H12ClN5O2
IUPAC Name
N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]propanamide
Canonical SMILES
CCC(=O)NC1=NC2=C(C=C(C=C2)Cl)C3=NC(=NN31)C4=CC=CO4
InChI
InChI=1S/C16H12ClN5O2/c1-2-13(23)19-16-18-11-6-5-9(17)8-10(11)15-20-14(21-22(15)16)12-4-3-7-24-12/h3-8H,2H2,1H3,(H,18,19,23)
InChIKey
SPZIDRYLSXDAEF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10065929
TTD ID
D0I8GD

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: 469).
2 Derivatives of the triazoloquinazoline adenosine antagonist (CGS15943) are selective for the human A3 receptor subtype. J Med Chem. 1996 Oct 11;39(21):4142-8.