Details of the Drug

General Information of Drug (ID: DMTP5OY)

Drug Name
PMID17963374C31
Synonyms GTPL3152; BDBM50225571
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): 1 Molecular Weight (mw) 376.39
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C13H30O6P2S
IUPAC Name
[2-[decyl(methyl)sulfonio]-1-phosphonoethyl]-hydroxyphosphinate
Canonical SMILES
CCCCCCCCCC[S+](C)CC(P(=O)(O)O)P(=O)(O)[O-]
InChI
InChI=1S/C13H30O6P2S/c1-3-4-5-6-7-8-9-10-11-22(2)12-13(20(14,15)16)21(17,18)19/h13H,3-12H2,1-2H3,(H3-,14,15,16,17,18,19)
InChIKey
RKGOJPTZXHKAKX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
23730136
TTD ID
D0R0UV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Geranyltranstransferase (FDPS) TTIKWV4 FPPS_HUMAN Inhibitor [1]
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
Geranyltranstransferase (FDPS) DTT FDPS 7.06E-03 -0.73 -2.57
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Activity of sulfonium bisphosphonates on tumor cell lines. J Med Chem. 2007 Nov 29;50(24):6067-79.