Details of the Drug

General Information of Drug (ID: DMZ4FCB)

Drug Name

Thiophosphoric acid (E)-dodec-9-enyl ester

Synonyms

CHEMBL190484; Thiophosphoric acid (E)-dodec-9-enyl ester; SCHEMBL193155; BDBM50170847; 9-Dodecen-1-ol, dihydrogen phosphorothioate

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

280.37

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H25O3PS
IUPAC Name: [(E)-dodec-9-enoxy]-dihydroxy-sulfanylidene-lambda5-phosphane
Canonical SMILES: CC/C=C/CCCCCCCCOP(=S)(O)O
InChI: InChI=1S/C12H25O3PS/c1-2-3-4-5-6-7-8-9-10-11-12-15-16(13,14)17/h3-4H,2,5-12H2,1H3,(H2,13,14,17)/b4-3+
InChIKey: WIHXFYRABDDREX-ONEGZZNKSA-N

Cross-matching ID

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]

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Molecular Interaction Atlas (MIA)

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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

Molecular Expression Atlas (MEA)

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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.