General Information of Drug (ID: DMJQVAG)

Drug Name
S-ATPO
Synonyms
CHEMBL594840; (S)-2-Amino-3-(5-Tert-Butyl-3-(Phosphonomethoxy)-4-Isoxazolyl)propionic Acid; 2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOXAZOLYL)PROPIONIC ACID; (2S)-2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl]propanoic acid; AT1; 1n0t; AC1L9KN0; (S)-ATPO; SCHEMBL5457168; BCP16890; ZINC2047684; BDBM50304093; AKOS032960456; DB02347; A-330; 3-[5-tert-butyl-3-(phosphonomethoxy)isoxazol-4-yl]-L-alanine; (S)-2-amino-3-[5-tertbutyl-3-(phosphono-methoxy)-4-isoxazolyl]-propionic acid
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): 1 Molecular Weight (mw) 322.25
Logarithm of the Partition Coefficient (xlogp) -2.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C11H19N2O7P
IUPAC Name
(2S)-2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl]propanoic acid
Canonical SMILES
CC(C)(C)C1=C(C(=NO1)OCP(=O)(O)O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1
InChIKey
AGSOOCUNMTYPSE-ZETCQYMHSA-N
Cross-matching ID
PubChem CID
447249
DrugBank ID
DB02347
TTD ID
D0T8IK

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 3-Substituted phenylalanines as selective AMPA- and kainate receptor ligands. Bioorg Med Chem. 2009 Sep 1;17(17):6390-401.