Details of the Drug

General Information of Drug (ID: DMO5J39)

Drug Name
MRS2768
Synonyms uridine-5'-tetraphosphate Delta-phenyl ester
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): 4 Molecular Weight (mw) 636.3
Logarithm of the Partition Coefficient (xlogp) -2.1
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 16
Chemical Identifiers
Formula
C17H24N2O16P4
IUPAC Name
[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
Canonical SMILES
C[C@H]1[C@H]([C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC2=CC=CC=C2)N3C=CC(=O)NC3=O)C
InChI
InChI=1S/C17H24N2O16P4/c1-11-12(2)16(19-9-8-15(20)18-17(19)21)31-14(11)10-30-36(22,23)33-38(26,27)35-39(28,29)34-37(24,25)32-13-6-4-3-5-7-13/h3-9,11-12,14,16H,10H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,18,20,21)/t11-,12+,14+,16+/m0/s1
InChIKey
ACRDMMYBLHHSSD-KLZCAUPSSA-N
Cross-matching ID
PubChem CID
73755072
TTD ID
D0Y3WN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 2 (P2RY2) TTOZHQC P2RY2_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
P2Y purinoceptor 2 (P2RY2) DTT P2RY2 7.03E-10 0.14 0.52
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 4043).
2 Synthesis and potency of novel uracil nucleotides and derivatives as P2Y2 and P2Y6 receptor agonists. Bioorg Med Chem. 2008 Jun 15;16(12):6319-32.