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LY404039

CAT: 0127-BUP11251-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11251-02Size:10 mg
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CAS Number
635318-11-5
Synonyms
Pomaglumetad
Purity
=98%
Smiles
[H][C@@]12[C@@H](C(O)=O)[C@]1([H])S(=O)(=O)C[C@@]2(N)C(O)=O

Chemical Information

Ly404039

LY404039 is an organic heterobicyclic compound that is (1S,5R)-2-thiabicyclo[3.1.0]hexane carrying oxo, oxo, amino, carboxy, and carboxy groups at positions 2, 2, 4S, 4S, and 6S, respectively. It is a potent agonist of group II metabotropic glutamate receptors mGluR2 mGluR3 (Ki = 149 nM and 92 nM, respectively) and exhibits antipsychotic and anxiolytic efficacy in animal models. It has a role as an anxiolytic drug, an antipsychotic agent, a dopamine agonist and a metabotropic glutamate receptor agonist. It is an organic heterobicyclic compound, a dicarboxylic acid, a sulfone, a bridged compound and a non-proteinogenic amino acid derivative.

CAS Number635318-11-5
PubChem CID9834591
IUPAC Name(1R,4S,5S,6S)-4-amino-2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
Molecular FormulaC7H9NO6S
Molecular Weight235.22
XLogP-4.8
Topological Polar Surface Area143
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity451
SMILES
C1[C@]([C@@H]2[C@H]([C@@H]2S1(=O)=O)C(=O)O)(C(=O)O)N
InChI
InChI=1S/C7H9NO6S/c8-7(6(11)12)1-15(13,14)4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+/m1/s1
InChIKey
AVDUGNCTZRCAHH-MDASVERJSA-N
Chemical Structure
2D Structure
2D structure of Ly404039
CAS: 635318-11-5
CID: 9834591
Formula: C7H9NO6S
MW: 235.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight235.22
XLogP3-4.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass235.01505818
Monoisotopic Mass235.01505818
Topological Polar Surface Area143 Ų
Heavy Atom Count15
Formal Charge0
Complexity451
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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