Details of the Drug

General Information of Drug (ID: DM50BTA)

Drug Name

Acetic acid 2-heptylselanyl-phenyl ester

Synonyms

Acetic acid 2-heptylselanyl-phenyl ester; CHEMBL342799; BDBM50068185; Acetic acid 2-(heptylseleno)phenyl 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):
0

Molecular Weight

313.3

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

9

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C15H22O2Se
IUPAC Name: (2-heptylselanylphenyl) acetate
Canonical SMILES: CCCCCCC[Se]C1=CC=CC=C1OC(=O)C
InChI: InChI=1S/C15H22O2Se/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h7-8,10-11H,3-6,9,12H2,1-2H3
InChIKey: FDXGTFIBPBOUCY-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.