LY404039
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. — ChEBI
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Identity & molecular properties
Source-linked values| CAS number | 635318-11-5 | ChEBI ↗ |
| Molecular formula | C7H9NO6S | ChEBI ↗ |
| Molar mass | 235.217 g/mol | ChEBI ↗ |
| Monoisotopic mass | 235.01506 Da | ChEBI ↗ |
| Formal charge | 0 | ChEBI ↗ |
| ChEBI identifier | CHEBI:94640 | ChEBI ↗ |
Cross-source molecular data
PubChem| Molar mass | 235.22 g/mol | PubChem ↗ |
| Exact mass | 235.01505818 Da | PubChem ↗ |
| Computed XLogP | -4.8 | PubChem ↗ |
| Topological polar surface area (Ų) | 143 | PubChem ↗ |
| H-bond donors | 3 | PubChem ↗ |
| H-bond acceptors | 7 | PubChem ↗ |
| Rotatable bonds | 2 | PubChem ↗ |
PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.
Names & structural identifiers
Copy any identifierLY404039(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 2,2-dioxideAVDUGNCTZRCAHH-MDASVERJSA-N[H][C@@]12[C@@H](C(=O)O)[C@]1([H])S(=O)(=O)C[C@@]2(N)C(=O)OInChI=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/s1Names & synonyms
Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.
Classification & relationships
ChEBI ontologyRoles recorded in ChEBI
Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.
Mass ↔ amount of substance
Calculated from sourced massUses 235.217 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.
Elemental composition
Theoretical mass fractionsOCSNHCalculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.
Research & patent references
Selected source associationsSources & record history
Checked 27 Sep 2026Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0
PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.