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
TTD ID
D06PIW

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.