Molecular Details
DICL_CP_0311018
- 3-(2-chloro-4-methylphenyl)but-2-enenitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0311018
PubChem CID
Molecular Formula
C11H10ClN Molecular Weight
191.661 g/mol
Synonyms/Alias
[CHEMBL4540194; BDBM50503415]
InChI Key
QIBPVNPRJKCOFP-UHFFFAOYSA-N
InChI
InChI=1S/C11H10ClN/c1-8-3-4-10(11(12)7-8)9(2)5-6-13/h3-5,7H,1-2H3
IUPAC Name
3-(2-chloro-4-methylphenyl)but-2-enenitrile
CAS Number
138642-65-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
23 23 0 0 0 0 0 0 0 0999 V2000
3.6890 0.5343 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2783 0.2946 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0259 -0.325...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2
Uniprot Accession Number
Function
Allosteric Modulator
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
EC50: 41000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−70 mV mV
Temperature
20–24 °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
13
Rotatable Bonds
1
logP
3.5753
Complexity
55.453
TPSA (Ų)
23.79
H-Bond Donors
0
H-Bond Acceptors
1
Ring Count
1