Details of the Drug

General Information of Drug (ID: DM6JTNW)

Drug Name
3-(2,5-Dioxo-pyrrolidin-1-yl)-benzoic acid
Synonyms
3-(2,5-dioxopyrrolidin-1-yl)benzoic acid; 60693-31-4; 3-(2,5-Dioxo-pyrrolidin-1-yl)-benzoic acid; 3-(2,5-dioxo-1-pyrrolidinyl)benzoic acid; 3-(2,5-dioxoazolidinyl)benzoic acid; AC1LETYJ; BAS 16153444; Enamine_005131; 3-succinimidobenzoic acid; 3-Succinimidylbenzoic acid; Cambridge id 5631823; AC1Q5U3M; AC1Q73IP; Oprea1_343380; Oprea1_386853; MLS000061625; SCHEMBL20053775; ZINC63844; CTK5B2080; DTXSID80351143; MolPort-000-385-168; HMS1408J05; ANW-46498; STK155926; SBB011404; AKOS000112869; MCULE-3726251625; IDI1_007718; SMR000069955
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) 219.19
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H9NO4
IUPAC Name
3-(2,5-dioxopyrrolidin-1-yl)benzoic acid
Canonical SMILES
C1CC(=O)N(C1=O)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C11H9NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-3,6H,4-5H2,(H,15,16)
InChIKey
BEQRYKGDEGNALQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
692331
CAS Number
60693-31-4
TTD ID
D09JAB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_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
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis, anticholinesterase activity and structure-activity relationships of m-Aminobenzoic acid derivatives. Bioorg Med Chem Lett. 2003 May 19;13(10):1825-7.