Details of the Drug

General Information of Drug (ID: DMWKXGP)

Drug Name
MRS4062
Synonyms N4-phenylpropoxycytidine-5'-triphosphate; MRS-4062; MRS 4062
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): 5 Molecular Weight (mw) 617.3
Logarithm of the Partition Coefficient (xlogp) -3.7
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C18H26N3O15P3
IUPAC Name
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-phenylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Canonical SMILES
C1=CC=C(C=C1)CCCONC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C18H26N3O15P3/c22-15-13(11-33-38(28,29)36-39(30,31)35-37(25,26)27)34-17(16(15)23)21-9-8-14(19-18(21)24)20-32-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,13,15-17,22-23H,4,7,10-11H2,(H,28,29)(H,30,31)(H,19,20,24)(H2,25,26,27)/t13-,15-,16-,17-/m1/s1
InChIKey
FAYLMQPZASAIOS-MWQQHZPXSA-N
Cross-matching ID
PubChem CID
53262902
ChEBI ID
CHEMBL1784894
TTD ID
D06PIW
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 4 (P2RY4) TT24DGP P2RY4_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: 4044).
2 Pyrimidine nucleotides with 4-alkyloxyimino and terminal tetraphosphate delta-ester modifications as selective agonists of the P2Y(4) receptor. J Med Chem. 2011 Jun 23;54(12):4018-33.