Details of the Drug

General Information of Drug (ID: DMB2A7Q)

Drug Name
MRS2927
Synonyms Up4 -[1]3'-deoxy-3'-fluoroglucose; compound 34 [PMID:21528910]
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) 727.3
Logarithm of the Partition Coefficient (xlogp) -7.5
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 23
Chemical Identifiers
Formula
C16H26FNO22P4
IUPAC Name
[[(2R,3S,4R,5S)-5-(2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Canonical SMILES
C1=CC(=O)NC(=O)C1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)F)O)O)O
InChI
InChI=1S/C16H26FNO22P4/c17-9-10(21)6(3-19)36-16(12(9)23)37-42(28,29)39-44(32,33)40-43(30,31)38-41(26,27)34-4-7-11(22)13(24)14(35-7)5-1-2-8(20)18-15(5)25/h1-2,5-7,9-14,16,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,18,20,25)/t5?,6-,7-,9+,10-,11-,12-,13-,14+,16-/m1/s1
InChIKey
SMNRFWMNPDABKZ-WVALLCKVSA-N
Cross-matching ID
PubChem CID
91827350
TTD ID
D02NRP

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 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.