Details of the Drug

General Information of Drug (ID: DM97DJL)

Drug Name
Acetic acid 2-hept-2-ynylsulfanyl-phenyl ester
Synonyms
aphs; 209125-28-0; 2-(2-Heptynylthio)phenol Acetate; (2-hept-2-ynylsulfanylphenyl) acetate; CHEMBL345018; o-(Acetophenyl)hept-2-ynyl sulphide; Phenol, 2-(2-heptynylthio)-, acetate; Acetic acid 2-hept-2-ynylsulfanyl-phenyl ester; AC1L1D69; SCHEMBL3842943; DTXSID40175069; ZINC1903162; BDBM50068160; o-(Acetoxyphenyl)hept-2-ynyl sulphide; RT-011298; FT-0669138
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): 0 Molecular Weight (mw) 262.4
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H18O2S
IUPAC Name
(2-hept-2-ynylsulfanylphenyl) acetate
Canonical SMILES
CCCCC#CCSC1=CC=CC=C1OC(=O)C
InChI
InChI=1S/C15H18O2S/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h7-8,10-11H,3-5,12H2,1-2H3
InChIKey
GXMBHQRROXQUJS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2211
CAS Number
209125-28-0
TTD ID
D02VLR

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.