Details of the Drug

General Information of Drug (ID: DMFSXOM)

Drug Name

Gamma-acetylenic GABA

Synonyms

gamma-Acetylenic gaba; 4-Aminohex-5-ynoic acid; gamma-Acetylinic GABA; 4-Amino-5-hexynoic acid; 57659-38-8; RMI 71645; 5-Hexynoic acid, 4-amino-; RMI-71645; 4-aminohexynoate; gamma-acetylenic-GABA; Acetylenic GABA-7; AC1L1FYW; 4-ami-nohex-5-ynoic acid; AC1Q5VT0; 4-Amino-hex-5-ynoic acid; Lopac0_000138; SCHEMBL690785; CHEMBL330129; 4-Amino-5-hexynoic acid, solid; CTK5A7233; BDBM81477; HMS3260K18; Tox21_500138; PDSP2_000141; PDSP1_000142; AKOS006272245; LP00138; CCG-204233; NCGC00015019-02; NCGC00093628-02; NCGC00260823-01

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

127.14

Logarithm of the Partition Coefficient (xlogp)

-3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C6H9NO2
IUPAC Name: 4-aminohex-5-ynoic acid
Canonical SMILES: C#CC(CCC(=O)O)N
InChI: InChI=1S/C6H9NO2/c1-2-5(7)3-4-6(8)9/h1,5H,3-4,7H2,(H,8,9)
InChIKey: BJNIHWSOVCDBHS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3452
CAS Number: 57659-38-8
TTD ID: D09IHN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
GABA transaminase (ABAT)	TTT2LD9	GABT_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Treatment of Huntington disease with gamma-acetylenic GABA an irreversible inhibitor of GABA-transaminase: increased CSF GABA and homocarnosine without clinical amelioration. Neurology. 1981 Feb;31(2):207-11.