Details of the Drug

General Information of Drug (ID: DMGB90V)

Drug Name

Aspartate Semialdehyde

Synonyms

Aspartate semialdehyde; (2S)-2-ammonio-4-oxobutanoate; L-Aspartate 4-semialdehyde; aspartate semi-aldehyde; L-aspartate beta-semialdehyde; 15106-57-7; AC1NRA59; L-2-ammonio-4-oxobutanoate; HOSWPDPVFBCLSY-VKHMYHEASA-N; CHEBI:537519; (2S)-2-azaniumyl-4-oxobutanoate; L-aspartic acid 4-semialdehyde betaine; (2S)-2-azaniumyl-4-oxidanylidene-butanoate

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)

117.1

Logarithm of the Partition Coefficient (xlogp)

-3.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C4H7NO3
IUPAC Name: (2S)-2-azaniumyl-4-oxobutanoate
Canonical SMILES: C(C=O)[C@@H](C(=O)[O-])[NH3+]
InChI: InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1
InChIKey: HOSWPDPVFBCLSY-VKHMYHEASA-N

Cross-matching ID

PubChem CID: 5287708
ChEBI ID: CHEBI:537519
CAS Number: 2338-03-6
DrugBank ID: DB04498
TTD ID: D06SIH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Aspartate-semialdehyde dehydrogenase (Bact asd2)	TTQWGU9	DHAS2_VIBCH	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.