Details of the Drug

General Information of Drug (ID: DMLTNHY)

Drug Name
Acetic Acid Salicyloyl-Amino-Ester
Synonyms
O-Acetylsalicylhydroxamic Acid; ACETIC ACID SALICYLOYL-AMINO-ESTER; 199854-00-7; C9H9NO4; O-Acetyl Salicylhydroxamic Acid; N-(Acetyloxy)-2-hydroxybenzamide; SCL; N-Acetoxysalicylamide; AC1L9HR3; SCHEMBL4318044; CTK0A0021; PCFWLDHLJWUGSU-UHFFFAOYSA-N; MolPort-003-844-411; [(2-hydroxybenzoyl)amino] acetate; ZINC2046853; FCH850362; 1962AH; Benzamide, N-(acetyloxy)-2-hydroxy-; AKOS006293238; DB03667; AB22745; ACM199854007; (2-HYDROXYPHENYL)FORMAMIDO ACETATE; RT-014810; FT-0661357; 1846-EP2298783A1
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) 195.17
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H9NO4
IUPAC Name
[(2-hydroxybenzoyl)amino] acetate
Canonical SMILES
CC(=O)ONC(=O)C1=CC=CC=C1O
InChI
InChI=1S/C9H9NO4/c1-6(11)14-10-9(13)7-4-2-3-5-8(7)12/h2-5,12H,1H3,(H,10,13)
InChIKey
PCFWLDHLJWUGSU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
445302
DrugBank ID
DB03667
TTD ID
D09XYZ

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 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.