Details of the Drug

General Information of Drug (ID: DMA9RIS)

Drug Name
(2E,4S)-4-ammoniopent-2-enoate
Synonyms CHEMBL31541; SCHEMBL3063088; (4S)-4-Amino-2-pentenoic acid; [S,E,( )]-4-Amino-2-pentenoic acid
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) 115.13
Logarithm of the Partition Coefficient (xlogp) -2.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C5H9NO2
IUPAC Name
(E,4S)-4-aminopent-2-enoic acid
Canonical SMILES
C[C@@H](/C=C/C(=O)O)N
InChI
InChI=1S/C5H9NO2/c1-4(6)2-3-5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2+/t4-/m0/s1
InChIKey
SCUXCFWYAJSHJI-ZPYNKGFJSA-N
Cross-matching ID
PubChem CID
14074394
ChEBI ID
CHEMBL31541
TTD ID
D09ACO
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
GABA(A) receptor alpha-1 (GABRA1) TT1MPAY GBRA1_HUMAN Inhibitor [1]
GABA(A) receptor alpha-2 (GABRA2) TTBMV1G GBRA2_HUMAN Inhibitor [1]
GABA(A) receptor alpha-3 (GABRA3) TT37EDJ GBRA3_HUMAN Inhibitor [1]
GABA(A) receptor alpha-5 (GABRA5) TTNZPQ1 GBRA5_HUMAN Inhibitor [1]
GABA(A) receptor beta-2 (GABRB2) TTZA1NY GBRB2_HUMAN Inhibitor [1]
GABA(A) receptor gamma-2 (GABRG2) TT06RH5 GBRG2_HUMAN Inhibitor [1]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [1]
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References

1 gamma-Aminobutyric acid agonists, antagonists, and uptake inhibitors. Design and therapeutic aspects. J Med Chem. 1981 Dec;24(12):1377-83.