Molecular Details
DICL_CP_0309341
- 2-[1-(aminomethyl)cyclohexyl]acetic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309341
PubChem CID
Molecular Formula
C9H17NO2 Molecular Weight
171.24 g/mol
Synonyms/Alias
[gabapentin; 60142-96-3; Neurontin; 1-(Aminomethyl)cyclohexaneacetic acid; Gabapentine; Aclonium; Gabapetin; Gabapentinum; 2-[1-(aminomethyl)cyclohexyl]acetic acid; Gabapentino; Fanatrex; Gralise; Ser...
InChI Key
UGJMXCAKCUNAIE-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
IUPAC Name
2-[1-(aminomethyl)cyclohexyl]acetic acid
CAS Number
60142-96-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
29 29 0 0 0 0 0 0 0 0999 V2000
2.5127 0.3689 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4975 0.6918 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3444 -0.321...
Experimental Data
Activity Data
Target Ion Channel
Potassium voltage-gated channel subfamily KQT member 2/3
Uniprot Accession Number
Function
Activator
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 4.2 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.6
Holding Potential
−80 to 40 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
12
Rotatable Bonds
3
logP
1.3703
Complexity
46.8252
TPSA (Ų)
63.32
H-Bond Donors
2
H-Bond Acceptors
2
Ring Count
1