Details of the Drug

General Information of Drug (ID: DMWZIRJ)

Drug Name
LY404039
Synonyms LY 404039; LY-404039; (1R,2S,5R,6R)-2-amino-4,4-dioxo-4$l^{6}-thiabicyclo[3.1.0]hexane-2,6-dicarboxylic Acid; 4-amino-2-thiabicyclo(3.1.0)hexane-4,6-dicarboxylic acid
Indication
Disease Entry ICD 11 Status REF
Schizophrenia 6A20 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 235.22
Logarithm of the Partition Coefficient (xlogp) -4.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C7H9NO6S
IUPAC Name
(1R,4S,5S,6S)-4-amino-2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
Canonical 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
Cross-matching ID
PubChem CID
9834591
ChEBI ID
CHEBI:94640
CAS Number
635318-11-5
TTD ID
D0B6RA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 3 (mGluR3) TT8A9EF GRM3_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 06 Mental, behavioural or neurodevelopmental disorder
Disease Class ICD-11: 6A20 Schizophrenia
The Studied Tissue Pre-frontal cortex
The Studied Disease Schizophrenia [ICD-11:6A20]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Metabotropic glutamate receptor 3 (mGluR3) DTT GRM3 6.89E-02 -0.39 -0.17
Metabotropic glutamate receptor 3 (mGluR3) DTT GRM3 4.60E-02 -0.05 -0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01487083) A Long-Term Study in Schizophrenia. U.S. National Institutes of Health.
2 Positive allosteric modulators of the metabotropic glutamate receptor 2 for the treatment of schizophrenia. Expert Opin Ther Pat. 2009 Sep;19(9):1259-75.