Details of the Drug

General Information of Drug (ID: DMH17MU)

Drug Name
Gabaculine
Synonyms
DL-Gabaculine; 3-Amino-2,3-dihydrobenzoic acid; GABACULINE, D.L-; Gabaculin; 59556-18-2; 5-Amino-1,3-cyclohexadienylcarboxylic acid; 5-aminocyclohexa-1,3-diene-1-carboxylic acid; NSC-329502; 87980-11-8; C7H9NO2; (+-)-Gabaculine; AC1L1FYB; AC1Q5RCE; Biomol-NT_000232; Lopac0_000006; SCHEMBL2024044; BPBio1_000639; CHEMBL1394922; CTK1H1588; DTXSID90274399; KFNRJXCQEJIBER-UHFFFAOYSA-N; CPD0-1467; NSC329502; Benzoic acid, 3-amino-2,3-dihydro-; NSC 329502; CCG-204102; NCGC00015051-04; NCGC00015051-03; NCGC00162040-01; NCGC00015051-02
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): 1 Molecular Weight (mw) 139.15
Logarithm of the Partition Coefficient (xlogp) -2.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C7H9NO2
IUPAC Name
5-aminocyclohexa-1,3-diene-1-carboxylic acid
Canonical SMILES
C1C(C=CC=C1C(=O)O)N
InChI
InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)
InChIKey
KFNRJXCQEJIBER-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3445
ChEBI ID
CHEBI:29585
CAS Number
59556-18-2
DrugBank ID
DB02054
TTD ID
D03DVF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Glutamate-1-semialdehyde aminomutase (Bact hemL) TT6LDTK GSA_ECOLI Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A suicide vector for allelic recombination involving the gene for glutamate 1-semialdehyde aminotransferase in the cyanobacterium Synechococcus PCC 7942. Mol Gen Genet. 1997 Jul;255(4):392-9.