Details of the Drug

General Information of Drug (ID: DMJZ5V0)

Drug Name
2-thioUTP
Synonyms 2-thio-UTP
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) 500.21
Logarithm of the Partition Coefficient (xlogp) -5.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C9H15N2O14P3S
IUPAC Name
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Canonical SMILES
C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C9H15N2O14P3S/c12-5-1-2-11(9(29)10-5)8-7(14)6(13)4(23-8)3-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,4,6-8,13-14H,3H2,(H,18,19)(H,20,21)(H,10,12,29)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
InChIKey
KHYOUGAATNYCAZ-XVFCMESISA-N
Cross-matching ID
PubChem CID
10174453
TTD ID
D04IWB

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: 3398).
2 Synthesis and structure-activity relationships of uracil nucleotide derivatives and analogues as agonists at human P2Y2, P2Y4, and P2Y6 receptors. J Med Chem. 2006 Nov 30;49(24):7076-87.