Details of the Drug

General Information of Drug (ID: DMABITD)

• Drug Name: Tetradecyl-phosphonic acid
• Synonyms: Tetradecylphosphonic acid; 4671-75-4; Phosphonic acid, tetradecyl-; 1-Tetradecanephosphonic acid; Tetradecanephosphonic acid; Tetradecyl phosphonic acid; n-Tetradecylphosphonic acid; 1-Tetradecylphosphonic Acid; Phosphonic acid, P-tetradecyl-; EINECS 225-118-1; BRN 1784271; CHEMBL190999; P-tetradecyl-Phosphonic acid; C14H31O3P; tetradecylphosphonate; AC1L2V5G; 14; SCHEMBL19906; 4-04-00-03566 (Beilstein Handbook Reference); Tetradecylphosphonic acid, 97%; DTXSID7063550; CTK3J7960

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 278.37
  Logarithm of the Partition Coefficient (xlogp); 5.1
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C14H31O3P
  IUPAC Name: tetradecylphosphonic acid
  Canonical SMILES: CCCCCCCCCCCCCCP(=O)(O)O
  InChI: InChI=1S/C14H31O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17/h2-14H2,1H3,(H2,15,16,17)
  InChIKey: BVQJQTMSTANITJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 78401
  CAS Number: 4671-75-4
  TTD ID: D0P7GR

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 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

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.