Details of the Drug

General Information of Drug (ID: DMNU1YR)

Drug Name

2S,4R-4-METHYLGLUTAMATE

Synonyms

(2S,4R)-4-Methylglutamic acid; 31137-74-3; (2S,4R)-2-amino-4-methylpentanedioic acid; 2S,4R-4-Methylglutamate; CHEMBL288166; 4-Methylglutamic acid; 4-Methylglutamate; (4r)-4-methyl-l-glutamic acid; threo-gamma-Methylglutamate; 2-Amino-4-methyl-pentanedioic acid; 14561-55-8; 59685-03-9; NSC 41355; Tocris-0903; AC1L3VAT; SYM; Biomol-NT_000218; AC1Q5QI2; SCHEMBL594187; BPBio1_001308; CTK5B0310; KRKRAOXTGDJWNI-DMTCNVIQSA-N; MolPort-003-848-893; ZINC896091; Glutamic acid, 4-methyl- (VAN); (2S,4R)-4-methyl gluta

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

161.16

Topological Polar Surface Area (xlogp)

-2.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C6H11NO4
IUPAC Name: (2S,4R)-2-amino-4-methylpentanedioic acid
Canonical SMILES: C[C@H](C[C@@H](C(=O)O)N)C(=O)O
InChI: InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4+/m1/s1
InChIKey: KRKRAOXTGDJWNI-DMTCNVIQSA-N

Cross-matching ID

PubChem CID: 95883
CAS Number: 77842-39-8
DrugBank ID: DB03425
TTD ID: D0B2VW
VARIDT ID: DR00937

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate receptor ionotropic kainate 1 (GRIK1)	TT0MYE2	GRIK1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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3	Pharmacogenetics of new analgesics. Br J Pharmacol. 2011 Jun;163(3):447-60.
4	The efficacy of the AMPA receptor antagonist NS1209 and lidocaine in nerve injury pain: a randomized, double-blind, placebo-controlled, three-way crossover study. Anesth Analg. 2009 Apr;108(4):1311-9.
5	4,10-Dihydro-4-oxo-4H-imidazo[1,2-a]indeno[1,2-e]pyrazin-2-carboxylic acid derivatives: highly potent and selective AMPA receptors antagonists with... Bioorg Med Chem Lett. 2000 May 15;10(10):1133-7.
6	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. (Target id: 450).
7	Synthesis of chiral 1-(2'-amino-2'-carboxyethyl)-1,4-dihydro-6,7-quinoxaline-2,3-diones: alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionate recep... J Med Chem. 1996 Oct 25;39(22):4430-8.