Details of the Drug

General Information of Drug (ID: DM30WDL)

Drug Name
SYM2081
Synonyms KRKRAOXTGDJWNI-DMTCNVIQSA-L; (2S,4R)-2-amino-4-methylpentanedioate; [3H](2S,4R)-4-methylglutamate; [3H]SYM2081; [(3)H]4MG; (2S,4R)-Me-Glu; GTPL4317; GTPL4075; compound 52 [PMID:
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) 159.14
Logarithm of the Partition Coefficient (xlogp) -1.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C6H9NO4-2
IUPAC Name
(2S,4R)-2-amino-4-methylpentanedioate
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)/p-2/t3-,4+/m1/s1
InChIKey
KRKRAOXTGDJWNI-DMTCNVIQSA-L
Cross-matching ID
PubChem CID
21117106
TTD ID
D0S8AN
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 Inhibitor [3]
Glutamate receptor ionotropic kainate 1 (GRIK1) TT0MYE2 GRIK1_HUMAN Agonist [4]
Glutamate receptor ionotropic kainate 2 (GRIK2) TT0K5RG GRIK2_HUMAN Agonist [5]
Glutamate receptor ionotropic kainate 3 (GluK3) TTNP6O2 GRIK3_HUMAN Agonist [6]
Glutamate receptor ionotropic kainate 4 (GluK4) TTQV6BO GRIK4_HUMAN Agonist [7]
Glutamate receptor ionotropic kainate 5 (GRIK5) TTO6LI7 GRIK5_HUMAN Agonist [8]
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: 4075).
2 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: 868).
3 Contrasting modes of action of methylglutamate derivatives on the excitatory amino acid transporters, EAAT1 and EAAT2. Mol Pharmacol. 1997 May;51(5):809-15.
4 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).
5 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: 451).
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: 452).
7 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: 453).
8 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: 454).