Details of the Drug

General Information of Drug (ID: DM5SM8X)

Drug Name
3'-THIO-THYMIDINE-5'-PHOSPHATE
Synonyms
3'-THIO-THYMIDINE-5'-PHOSPHATE; DB08651; 3'-thiothymidine 5'-(dihydrogen phosphate); 3'-Mercapto-3'-deoxythymidine 5'-phosphoric acid; [(2R,3S,5R)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-3-sulfanyloxolan-2-yl]methoxyphosphonic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 338.28
Topological Polar Surface Area (xlogp) -1.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C10H15N2O7PS
IUPAC Name
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-sulfanyloxolan-2-yl]methyl dihydrogen phosphate
Canonical SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)S
InChI
InChI=1S/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/t6-,7+,8-/m1/s1
InChIKey
BORVFKJZAOEGOO-GJMOJQLCSA-N
Cross-matching ID
PubChem CID
46937170
DrugBank ID
DB08651
TTD ID
D02MKW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA topoisomerase II beta (TOP2B) TT4NVEM TOP2B_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3 A pharmacogenetic study of aldehyde oxidase I in patients treated with XK469.Pharmacogenet Genomics.2014 Feb;24(2):129-32.
4 XK469, a selective topoisomerase IIbeta poison. Proc Natl Acad Sci U S A. 1999 October 12; 96(21): 12168-12173.
5 Design of new topoisomerase II inhibitors based upon a quinobenzoxazine self-assembly model. J Med Chem. 1998 Oct 22;41(22):4273-8.