Details of the Drug

General Information of Drug (ID: DMAJVPI)

Drug Name
dodecyl-thiophosphate
Synonyms Dodecyl-thiophosphate; Thiophosphoric acid dodecyl ester; CHEMBL191365; Phosphorothioic acid, O-dodecyl ester; SCHEMBL40052; GTPL6990; thiophosphoric acid o-dodecyl ester; BDBM50170860
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) 282.38
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H27O3PS
IUPAC Name
dodecoxy-dihydroxy-sulfanylidene-lambda5-phosphane
Canonical SMILES
CCCCCCCCCCCCOP(=S)(O)O
InChI
InChI=1S/C12H27O3PS/c1-2-3-4-5-6-7-8-9-10-11-12-15-16(13,14)17/h2-12H2,1H3,(H2,13,14,17)
InChIKey
ISWBBUXCFWZBKC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10468943
CAS Number
710277-85-3
TTD ID
D04KQT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Lysophosphatidate-3 receptor (LPAR3) TTE2YJR LPAR3_HUMAN Antagonist [2]
Lysophosphatidic acid receptor 1 (LPAR1) TTQ6S1K LPAR1_HUMAN Inhibitor [2]
Lysophosphatidic acid receptor 2 (LPAR2) TTB7Y8I LPAR2_HUMAN Agonist [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
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 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: 6990).
2 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.