Details of the Drug

General Information of Drug (ID: DMMK7XU)

Drug Name
[3H]kainate
Synonyms
(2S,3S,4S)-3-(Carboxylatomethyl)-4-(prop-1-en-2-yl)pyrrolidine-2-carboxylate; (2S,3S,4S)-3-(carboxylatomethyl)-4-(prop-1-en-2-yl)pyrrolidine-2-carboxylate; GTPL4231; (2S,3S,4S)-3-(Carboxylatomethyl)-4-(prop-1-en-2-yl)pyrrolidine-2-carboxylate; GTPL4085; KAINATE
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): 0 Molecular Weight (mw) 211.21
Logarithm of the Partition Coefficient (xlogp) -0.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C10H13NO4-2
IUPAC Name
(2S,3S,4S)-3-(carboxylatomethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylate
Canonical SMILES
CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)[O-])C(=O)[O-]
InChI
InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p-2/t6-,7+,9-/m0/s1
InChIKey
VLSMHEGGTFMBBZ-OOZYFLPDSA-L
Cross-matching ID
PubChem CID
73755076
ChEBI ID
CHEMBL156548
TTD ID
D04PFN
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
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [2]
Glutamate receptor AMPA (GRIA) TTAN6JD NOUNIPROTAC Inhibitor [3]
Glutamate receptor AMPA 1 (GRIA1) TTVPQTF GRIA1_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: 4085).
2 2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacolog... J Med Chem. 2005 Nov 3;48(22):6887-96.
3 1H-cyclopentapyrimidine-2,4(1H,3H)-dione-related ionotropic glutamate receptors ligands. structure-activity relationships and identification of pot... J Med Chem. 2008 Oct 23;51(20):6614-8.
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).