General Information of the Compound
Compound ID
CP0390369
Compound Name
(S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOXAZOLYL)PROPIONIC ACID
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Synonyms
(2S)-2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl]propanoic acid
(S)-2-Amino-3-(5-Tert-Butyl-3-(Phosphonomethoxy)-4-Isoxazolyl)propionic Acid
(S)-2-amino-3-[5-tertbutyl-3-(phosphono-methoxy)-4-isoxazolyl]-propionic acid
(S)-ATPO
1n0t
2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOXAZOLYL)PROPIONIC ACID
3-[5-tert-butyl-3-(phosphonomethoxy)isoxazol-4-yl]-L-alanine
A-330
AC1L9KN0
AKOS032960456
AT1
BCP16890
BDBM50304093
CHEMBL594840
DB02347
S-ATPO
SCHEMBL5457168
ZINC2047684
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Structure
Formula
C11H19N2O7P
Molecular Weight
322.254
Canonical SMILES
CC(C)(C)c1onc(OCP(O)(O)=O)c1C[C@H](N)C(O)=O
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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
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InChIKey
AGSOOCUNMTYPSE-ZETCQYMHSA-N
Physicochemical Property
logP
0.4405
Rotatable Bonds
6
Heavy Atom Count
21
Polar Areas
156.11
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
21

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 447249
ChEMBL ID
CHEMBL594840
DrugBank ID
DB02347
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02200, Glutamate receptor ionotropic, kainate 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 2900 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( S-ATPO )
Drug Name S-ATPO
Target(s)
Glutamate receptor ionotropic kainate 1 (GRIK1)
 Target Info 
Inhibitor