Details of the Drug

General Information of Drug (ID: DMTS1X5)

Drug Name
LY-2300559
Synonyms
MGlu2 Pot/Cys (migraine prevention), Eli Lilly; Metabotropic glutamate 2 receptor potentiator/cysteinyl leukotriene receptor 1 antagonist (migraine), Eli Lilly; Mglu2 potentiator/CysLT1 antagonist (migraine prevention), Eli Lilly
Indication
Disease Entry ICD 11 Status REF
Migraine 8A80 Discontinued in Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 434.5
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H26O6
IUPAC Name
3-[(S)-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzoic acid
Canonical SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCC2=CC=C(C=C2)[C@@H](C3=CC(=CC=C3)C(=O)O)O
InChI
InChI=1S/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKey
DWQVYDLTPMGYNE-DEOSSOPVSA-N
Cross-matching ID
PubChem CID
11611800
CAS Number
889116-06-7
DrugBank ID
DB13016
TTD ID
D09RON

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene CysLT1 receptor (CYSLTR1) TTGKOY9 CLTR1_HUMAN Modulator [2]
Metabotropic glutamate receptor 2 (mGluR2) TTXJ47W GRM2_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Migraine
ICD Disease Classification 8A80
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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01184508) A Study in Migraine Prevention. U.S. National Institutes of Health.
2 Annual Reports in Medicinal Chemistry. Elsevier (ISBN: 9780123964922). 2012, p78