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
CHEMBL94640
CAS Number
635318-11-5
TTD ID
D0B6RA
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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]
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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.