Molecular Details
DICL_CP_0333468
- (3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0333468
PubChem CID
Molecular Formula
C18H23NO4 Molecular Weight
317.385 g/mol
Synonyms/Alias
[LY382884; 211566-75-5; LY 382884; CHEMBL274226; CHEBI:34808; (3S;4aR;6S;8aR)-6-[(4-carboxyphenyl)methyl]-decahydroisoquinoline-3-carboxylic acid; 3-Isoquinolinecarboxylic acid; 6-[(4-carboxyphenyl)me...
InChI Key
YVMADKYPKNLVGU-BVUBDWEXSA-N
InChI
InChI=1S/C18H23NO4/c20-17(21)13-4-1-11(2-5-13)7-12-3-6-14-10-19-16(18(22)23)9-15(14)8-12/h1-2,4-5,12...
IUPAC Name
(3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CAS Number
211566-75-5
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
23 25 0 0 0 0 0 0 0 0999 V2000
0.1762 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9978 -1.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3934 -1...
Experimental Data
Activity Data
Target Ion Channel
Glutamate receptor ionotropic subunit kainate 5
Uniprot Accession Number
Function
Inhibitor
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 4000 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.5
Holding Potential
−70 mV mV
Temperature
37 °C
Test Method
Patch-clamping
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
23
Rotatable Bonds
4
logP
2.4063
Complexity
85.4698
TPSA (Ų)
86.63
H-Bond Donors
3
H-Bond Acceptors
3
Ring Count
3