Details of the Drug

General Information of Drug (ID: DMYOXJ4)

Drug Name

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

Synonyms

CHEMBL187402; Thiophosphoric acid (E)-tetradec-9-enyl ester

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): 2

Molecular Weight (mw)

308.42

Logarithm of the Partition Coefficient (xlogp)

5.9

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H29O3PS
IUPAC Name: dihydroxy-sulfanylidene-[(E)-tetradec-9-enoxy]-lambda5-phosphane
Canonical SMILES: CCCC/C=C/CCCCCCCCOP(=S)(O)O
InChI: InChI=1S/C14H29O3PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-18(15,16)19/h5-6H,2-4,7-14H2,1H3,(H2,15,16,19)/b6-5+
InChIKey: JIUMNBPJJCCLAG-AATRIKPKSA-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.