Details of the Drug

General Information of Drug (ID: DMFKRIH)

Drug Name

Acetic acid 2-pentylsulfanyl-phenyl ester

Synonyms

Acetic acid 2-pentylsulfanyl-phenyl ester; CHEMBL144806; SCHEMBL13659627; BDBM50068195

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): 0

Molecular Weight (mw)

238.35

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H18O2S
IUPAC Name: (2-pentylsulfanylphenyl) acetate
Canonical SMILES: CCCCCSC1=CC=CC=C1OC(=O)C
InChI: InChI=1S/C13H18O2S/c1-3-4-7-10-16-13-9-6-5-8-12(13)15-11(2)14/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKey: QCBPAZOETZPVCH-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 1 (COX-1)	TT8NGED	PGH1_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
Prostaglandin G/H synthase 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

Molecular Expression Atlas (MEA)

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References

1	Covalent modification of cyclooxygenase-2 (COX-2) by 2-acetoxyphenyl alkyl sulfides, a new class of selective COX-2 inactivators. J Med Chem. 1998 Nov 19;41(24):4800-18.