Details of the Drug

General Information of Drug (ID: DMPNMAR)

Drug Name
LY525327
Synonyms CHEMBL187941; BDBM86753; BDBM50168966; LY-525327; LY 525327; LS-193664; (3S,4aR,6S,8aR)-6-[2-(1H-Tetrazol-5-yl)-phenylamino]-decahydro-isoquinoline-3-carboxylic acid 2-ethyl-butyl ester
Indication
Disease Entry ICD 11 Status REF
Migraine 8A80 Terminated [1]
Neuropathic pain 8E43.0 Terminated [1]
Therapeutic Class
Analgesics
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 426.6
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C23H34N6O2
IUPAC Name
2-ethylbutyl (3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)anilino]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
Canonical SMILES
CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)NC3=CC=CC=C3C4=NNN=N4
InChI
InChI=1S/C23H34N6O2/c1-3-15(4-2)14-31-23(30)21-12-17-11-18(10-9-16(17)13-24-21)25-20-8-6-5-7-19(20)22-26-28-29-27-22/h5-8,15-18,21,24-25H,3-4,9-14H2,1-2H3,(H,26,27,28,29)/t16-,17+,18-,21-/m0/s1
InChIKey
KQDBQKHPLFHNIW-NYUBLWNDSA-N
Cross-matching ID
PubChem CID
11249042
TTD ID
D04XMJ
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 5 (mGluR5) TTHS256 GRM5_HUMAN Antagonist [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 5 (mGluR5) DTT GRM5 9.81E-07 -0.26 -0.54
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800015556)
2 Glutamate- and GABA-based CNS therapeutics. Curr Opin Pharmacol. 2006 Feb;6(1):7-17.