Details of the Drug

General Information of Drug (ID: DMD0XEO)

Drug Name
BPH-742
Synonyms bisphosphonate, 9; BPH742; BPH 742
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) 418.38
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H37O6P3
IUPAC Name
[2-[dodecyl(dimethyl)phosphaniumyl]-1-phosphonoethyl]-hydroxyphosphinate
Canonical SMILES
CCCCCCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)[O-]
InChI
InChI=1S/C16H37O6P3/c1-4-5-6-7-8-9-10-11-12-13-14-23(2,3)15-16(24(17,18)19)25(20,21)22/h16H,4-15H2,1-3H3,(H3-,17,18,19,20,21,22)
InChIKey
QCMHKGWUOSRYCF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25023860
TTD ID
D0X8YK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Geranyltranstransferase (FDPS) TTIKWV4 FPPS_HUMAN Inhibitor [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
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 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: 3189).
2 Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation. J Med Chem. 2008 Sep 25;51(18):5594-607.