Details of the Drug

General Information of Drug (ID: DMENM1B)

Drug Name

L-beta-BA

Synonyms

L-beta-threo-benzyl-aspartate

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

223.22

Logarithm of the Partition Coefficient (xlogp)

-2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C11H13NO4
IUPAC Name: (2S,3S)-2-amino-3-benzylbutanedioic acid
Canonical SMILES: C1=CC=C(C=C1)C[C@@H]([C@@H](C(=O)O)N)C(=O)O
InChI: InChI=1S/C11H13NO4/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKey: KMVYGTIPJNGNRD-IUCAKERBSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Excitatory amino acid transporter 3 (SLC1A1)	TTG2A6F	EAA3_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4625).
2	The substituted aspartate analogue L-beta-threo-benzyl-aspartate preferentially inhibits the neuronal excitatory amino acid transporter EAAT3. Neuropharmacology. 2005 Nov;49(6):850-61.