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
ChEBI ID
CHEMBL191365
CAS Number
710277-85-3
TTD ID
D04KQT
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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]
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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
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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.