Details of the Drug

General Information of Drug (ID: DM2HGNU)

Drug Name

DL-TBOA

Synonyms

dl-threo-beta-benzyloxyaspartate

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): 1

Molecular Weight (mw)

239.22

Logarithm of the Partition Coefficient (xlogp)

-2.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C11H13NO5
IUPAC Name: (2S,3S)-2-amino-3-phenylmethoxybutanedioic acid
Canonical SMILES: C1=CC=C(C=C1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O
InChI: InChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKey: BYOBCYXURWDEDS-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 1 (SLC1A3)	TT8WRDA	EAA1_HUMAN	Inhibitor	[2]
Excitatory amino acid transporter 2 (SLC1A2)	TT2F078	EAA2_HUMAN	Inhibitor	[2]
Excitatory amino acid transporter 3 (SLC1A1)	TTG2A6F	EAA3_HUMAN	Inhibitor	[3]
Excitatory amino acid transporter 4 (SLC1A6)	TT6KMPN	EAA4_HUMAN	Inhibitor	[4]
Excitatory amino acid transporter 5 (SLC1A7)	TTK41DM	EAA5_HUMAN	Inhibitor	[4]

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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: 4631).
2	DL-threo-beta-benzyloxyaspartate, a potent blocker of excitatory amino acid transporters. Mol Pharmacol. 1998 Feb;53(2):195-201.
3	Syntheses of optically pure beta-hydroxyaspartate derivatives as glutamate transporter blockers. Bioorg Med Chem Lett. 2000 Nov 6;10(21):2407-10.
4	Effects of threo-beta-hydroxyaspartate derivatives on excitatory amino acid transporters (EAAT4 and EAAT5). J Neurochem. 2001 Oct;79(2):297-302.