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]
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
PubChem CID
11622683
ChEBI ID
CHEMBL458273
TTD ID
D09HET
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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]
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.