Details of the Drug

General Information of Drug (ID: DM2DAFS)

Drug Name

ATPA

Synonyms

ATPA; AC1Q6BQV; AC1L1D9I; 3-(5-tert-butyl-3-hydroxy-1,2-oxazol-4-yl)alanine; GTPL4140; HMS3260K20; Tox21_500139; LP00139; CCG-204234; NCGC00093629-02; NCGC00093629-01; NCGC00015027-03; NCGC00015027-02; NCGC00260824-01; NCGC00015027-04; EU-0100139; 2-azaniumyl-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoate

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)

228.24

Topological Polar Surface Area (xlogp)

-1.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C10H16N2O4
IUPAC Name: 2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid
Canonical SMILES: CC(C)(C)C1=C(C(=O)NO1)CC(C(=O)O)N
InChI: InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)
InChIKey: PIXJURSCCVBKRF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2253
ChEBI ID: CHEBI:91806
CAS Number: 140158-50-5
TTD ID: D05FZE

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	Agonist	[2]

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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: 4140).
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: 450).
3	Development of medications for alcohol use disorders: recent advances and ongoing challenges. Expert Opin Emerg Drugs. 2005 May;10(2):323-43.
4	Pharmacogenetics of new analgesics. Br J Pharmacol. 2011 Jun;163(3):447-60.
5	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.
6	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.
7	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.
8	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.