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]
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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

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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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

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