Details of the Drug

General Information of Drug (ID: DMSJGQE)

Drug Name
3-(3-Carboxy-propionylamino)-benzoic acid
Synonyms
CHEMBL296834; 3-(3-carboxypropanamido)benzoic acid; 3-[(3-carboxypropanoyl)amino]benzoic acid; 259222-20-3; IFLab1_001254; 3-(3-carboxypropanoylamino)benzoic acid; 3-(3-Carboxy-propionylamino)-benzoic acid; AC1LFPO3; Oprea1_683242; Oprea1_208346; CTK0J3689; DTXSID30353899; MolPort-000-385-127; HMS1415I22; ZINC216961; STK032065; BDBM50127981; AKOS000112854; MCULE-6483245282; IDI1_009121; ST50036495; 3-(4-Oxo-4-hydroxybutyrylamino)benzoic acid; 3-[(4-hydroxy-4-oxobutanoyl)amino]benzoic acid; SR-01000005669; Benzoic acid, 3-[(3-carbo
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) 237.21
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C11H11NO5
IUPAC Name
3-(3-carboxypropanoylamino)benzoic acid
Canonical SMILES
C1=CC(=CC(=C1)NC(=O)CCC(=O)O)C(=O)O
InChI
InChI=1S/C11H11NO5/c13-9(4-5-10(14)15)12-8-3-1-2-7(6-8)11(16)17/h1-3,6H,4-5H2,(H,12,13)(H,14,15)(H,16,17)
InChIKey
IKRKGFIXYILHIJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
757562
CAS Number
259222-20-3
TTD ID
D0H5XD

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.