Details of the Drug

General Information of Drug (ID: DMWGY61)

Drug Name

[3H]ETB-TBOA

Synonyms

[3H]-ETB-TBOA

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)

390.4

Logarithm of the Partition Coefficient (xlogp)

-0.8

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C20H22N2O6
IUPAC Name: (2S,3S)-2-amino-3-[[3-[[4-(1,2-ditritioethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid
Canonical SMILES: [3H]CC([3H])C1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O
InChI: InChI=1S/C20H22N2O6/c1-2-12-6-8-14(9-7-12)18(23)22-15-5-3-4-13(10-15)11-28-17(20(26)27)16(21)19(24)25/h3-10,16-17H,2,11,21H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t16-,17-/m0/s1/i1T,2T/t2?,16-,17-
InChIKey: GFSLJGCKUUCABJ-YQFXYRMXSA-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	Modulator	[2]
Excitatory amino acid transporter 2 (SLC1A2)	TT2F078	EAA2_HUMAN	Modulator	[2]
Excitatory amino acid transporter 3 (SLC1A1)	TTG2A6F	EAA3_HUMAN	Modulator	[2]
Excitatory amino acid transporter 4 (SLC1A6)	TT6KMPN	EAA4_HUMAN	Modulator	[2]
Excitatory amino acid transporter 5 (SLC1A7)	TTK41DM	EAA5_HUMAN	Modulator	[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: 4492).
2	Characterization of the tritium-labeled analog of L-threo-beta-benzyloxyaspartate binding to glutamate transporters. Mol Pharmacol. 2007 Jan;71(1):294-302.