Details of the Drug

General Information of Drug (ID: DMDK59X)

Drug Name
(1,1-Difluoro-pentadecyl)-phosphonic acid
Synonyms
CHEMBL188859; (1,1-Difluoro-pentadecyl)-phosphonic acid; SCHEMBL193245; YGXPAGSHLFJKFV-UHFFFAOYSA-N; BDBM50170861; ZINC36178965; (1,1-Difluoro-pentadecyl)Phosphonic Acid; (1,1-Difluoro-pentadecyl) Phosphonic 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): 2 Molecular Weight (mw) 328.37
Logarithm of the Partition Coefficient (xlogp) 6.4
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H31F2O3P
IUPAC Name
1,1-difluoropentadecylphosphonic acid
Canonical SMILES
CCCCCCCCCCCCCCC(F)(F)P(=O)(O)O
InChI
InChI=1S/C15H31F2O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16,17)21(18,19)20/h2-14H2,1H3,(H2,18,19,20)
InChIKey
YGXPAGSHLFJKFV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11393306
ChEBI ID
CHEMBL188859
TTD ID
D0BP3E
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Lysophosphatidic acid receptor 1 (LPAR1) TTQ6S1K LPAR1_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
Lysophosphatidic acid receptor 1 (LPAR1) DTT LPAR1 6.48E-01 -0.04 -0.24
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis, structure-activity relationships, and biological evaluation of fatty alcohol phosphates as lysophosphatidic acid receptor ligands, activ... J Med Chem. 2005 Jul 28;48(15):4919-30.