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
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 161.16
  Logarithm of the Partition Coefficient (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]

References

• [1] Chemo-enzymatic synthesis of a series of 2,4-syn-functionalized (S)-glutamate analogues: new insight into the structure-activity relation of ionotr... J Med Chem. 2008 Jul 24;51(14):4093-103.