Details of the Drug

General Information of Drug (ID: DMLHKI9)

Drug Name
Dodecyl-phosphonic acid
Synonyms
Dodecylphosphonic acid; n-Dodecylphosphonic acid; 5137-70-2; Phosphonic acid, dodecyl-; n-Dodecanephosphonic acid; Dodecane phosphonic acid; 1-Dodecanephosphonic acid; n-Dodecyl phosphonic acid; Phosphonic acid, P-dodecyl-; 1-Dodecylphosphonic Acid; EINECS 225-897-8; NSC 407872; BRN 1778341; CHEMBL363067; N-DODECYLPHOSPHONICACID; AC1L2W0V; 12; SCHEMBL194178; DTXSID2063715; CTK3J3207; MolPort-004-285-423; KS-00000W0I; ZINC1600143; MFCD00015832; BDBM50170845; SBB057480; NSC407872; AKOS015899842
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): 1 Molecular Weight (mw) 250.31
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H27O3P
IUPAC Name
dodecylphosphonic acid
Canonical SMILES
CCCCCCCCCCCCP(=O)(O)O
InChI
InChI=1S/C12H27O3P/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H2,13,14,15)
InChIKey
SVMUEEINWGBIPD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
78816
CAS Number
5137-70-2
TTD ID
D0U5US

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.