Details of the Drug

General Information of Drug (ID: DMWKZCY)

Drug Name
MRS2802
Synonyms MRS2802
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): 3 Molecular Weight (mw) 438.17
Logarithm of the Partition Coefficient (xlogp) -4.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C10H14F2N2O11P2
IUPAC Name
[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
Canonical SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@H]([C@H](O2)COP(=O)(C(F)(F)P(=O)(O)O)O)O)O
InChI
InChI=1S/C10H14F2N2O11P2/c11-10(12,26(19,20)21)27(22,23)24-3-4-6(16)7(17)8(25-4)14-2-1-5(15)13-9(14)18/h1-2,4,6-8,16-17H,3H2,(H,22,23)(H,13,15,18)(H2,19,20,21)/t4-,6+,7+,8-/m1/s1
InChIKey
JKJYHYKRGKKASI-YDKYIBAVSA-N
Cross-matching ID
PubChem CID
91827349
TTD ID
D0V9TZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 14 (P2RY14) TT72OKI P2Y14_HUMAN Agonist [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: 5909).
2 Human P2Y(14) receptor agonists: truncation of the hexose moiety of uridine-5'-diphosphoglucose and its replacement with alkyl and aryl groups. J Med Chem. 2010 Jan 14;53(1):471-80.