General Information of Drug (ID: DMMWHAV)

Drug Name
UDP-beta-S
Synonyms UDP-beta-S; CHEMBL2086770; SCHEMBL2705698; GTPL1750; BDBM50421169; dihydroxyphosphinothioyl [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
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) 420.23
Logarithm of the Partition Coefficient (xlogp) -3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C9H14N2O11P2S
IUPAC Name
dihydroxyphosphinothioyl [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Canonical SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=S)(O)O)O)O
InChI
InChI=1S/C9H14N2O11P2S/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(21-8)3-20-23(16,17)22-24(18,19)25/h1-2,4,6-8,13-14H,3H2,(H,16,17)(H,10,12,15)(H2,18,19,25)/t4-,6-,7-,8-/m1/s1
InChIKey
HFPQTPQWHHTLHT-XVFCMESISA-N
Cross-matching ID
PubChem CID
22960366
TTD ID
D08VPN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 6 (P2RY6) TTNVSKA P2RY6_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: 1750).
2 P2 receptors activated by uracil nucleotides--an update. Curr Med Chem. 2006;13(3):289-312.