Details of the Drug

General Information of Drug (ID: DMH8QRI)

Drug Name
PMID19191557C32
Synonyms GTPL3123; BDBM50292852
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): 0 Molecular Weight (mw) 423.4
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H16O8PS-3
IUPAC Name
4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonatobutane-1-sulfonate
Canonical SMILES
C1=CC(=CC(=C1)OC2=CC3=C(C=C2)OC=C3)CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-]
InChI
InChI=1S/C18H19O8PS/c19-27(20,21)18(28(22,23)24)6-2-4-13-3-1-5-15(11-13)26-16-7-8-17-14(12-16)9-10-25-17/h1,3,5,7-12,18H,2,4,6H2,(H2,19,20,21)(H,22,23,24)/p-3
InChIKey
ILJWMHLLBUNHIQ-UHFFFAOYSA-K
Cross-matching ID
PubChem CID
56947050
TTD ID
D00KMC

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 Phosphonosulfonates are potent, selective inhibitors of dehydrosqualene synthase and staphyloxanthin biosynthesis in Staphylococcus aureus. J Med Chem. 2009 Feb 26;52(4):976-88.