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]
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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: CHEBI:156548
TTD ID: D04PFN

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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).