General Information of the Compound
Compound ID
CP0051882
Compound Name
LY 525327
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Synonyms
(3S,4aR,6S,8aR)-6-[2-(1H-Tetrazol-5-yl)-phenylamino]-decahydro-isoquinoline-3-carboxylic acid 2-ethyl-butyl ester
BDBM50168966
BDBM86753
CHEMBL187941
LS-193664
LY 525327
LY-525327
LY525327
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Structure
Formula
C23H34N6O2
Molecular Weight
426.565
Canonical SMILES
CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)Nc1ccccc1-c1nnn[nH]1
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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
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InChIKey
KQDBQKHPLFHNIW-NYUBLWNDSA-N
Physicochemical Property
logP
3.4048
Rotatable Bonds
8
Heavy Atom Count
31
Polar Areas
104.82
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
31

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 11249042
ChEMBL ID
CHEMBL187941
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01829, Glutamate receptor 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki > 100000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( LY525327 )
Drug Name LY525327
Company Eli Lilly
Indication
Migraine
Terminated
Neuropathic pain
Terminated
Target(s)
Metabotropic glutamate receptor 5 (mGluR5)
 Target Info 
Antagonist