Details of the Drug

General Information of Drug (ID: DM6Y2XG)

Drug Name
LY-389795
Synonyms
CHEMBL88999; LY389795; LY-389795; GTPL3349; BDBM50089897; LY 389795; (4S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid; 4-Amino-2-thia-bicyclo[3.1.0]hexane-4,6-dicarboxylic acid(LY389795)
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 203.22
Logarithm of the Partition Coefficient (xlogp) -3.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C7H9NO4S
IUPAC Name
(4S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
Canonical SMILES
C1[C@](C2[C@H](C2S1)C(=O)O)(C(=O)O)N
InChI
InChI=1S/C7H9NO4S/c8-7(6(11)12)1-13-4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3?,4?,7+/m1/s1
InChIKey
QBHIOYZCUZBIEN-RSWQVWFLSA-N
Cross-matching ID
PubChem CID
10058694
CAS Number
222529-89-7
TTD ID
D06PAK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 2 (mGluR2) TTXJ47W GRM2_HUMAN Inhibitor [2]
Metabotropic glutamate receptor 3 (mGluR3) TT8A9EF GRM3_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Metabotropic glutamate receptor 2 (mGluR2) DTT GRM2 1.09E-01 -0.11 -0.2
Metabotropic glutamate receptor 2 (mGluR2) DTT GRM2 3.19E-01 -0.06 -0.34
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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3349).
2 Synthesis and metabotropic glutamate receptor activity of S-oxidized variants of (-)-4-amino-2-thiabicyclo-[3.1.0]hexane-4,6-dicarboxylate: identif... J Med Chem. 2007 Jan 25;50(2):233-40.