Details of the Drug

General Information of Drug (ID: DM9H6LZ)

Drug Name
PMID20299227C20
Synonyms GTPL3133; BDBM50315414
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) 472.3
Logarithm of the Partition Coefficient (xlogp) -2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C13H18N2O11P2S
IUPAC Name
[5-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-1-hydroxy-1-phosphonopentyl]phosphonic acid
Canonical SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=NON=C2OCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C13H18N2O11P2S/c16-13(27(17,18)19,28(20,21)22)8-4-5-9-25-11-12(15-26-14-11)29(23,24)10-6-2-1-3-7-10/h1-3,6-7,16H,4-5,8-9H2,(H2,17,18,19)(H2,20,21,22)
InChIKey
PSWFNEHHRVMWEJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46866079
TTD ID
D0RN8T

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Squalene synthetase (FDFT1) TTFQEO5 FDFT_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
Squalene synthetase (FDFT1) DTT FDFT1 7.85E-01 -0.09 -0.38
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and preliminary pharmacological characterisation of a new class of nitrogen-containing bisphosphonates (N-BPs). Bioorg Med Chem. 2010 Apr 1;18(7):2428-38.