Molecular Details
DICL_CP_0394142
- 5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)indol-2-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0394142
PubChem CID
Molecular Formula
C22H16ClFN6O Molecular Weight
434.862 g/mol
Synonyms/Alias
[1141080-15-0; 5-(3-Chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1;2;4-triazol-3-yl)indolin-2-one; TROX-1; 5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1;2;4-t...
InChI Key
OABSWPUPIHULMQ-UHFFFAOYSA-N
InChI
InChI=1S/C22H16ClFN6O/c1-22(8-13-9-25-11-26-10-13)16-6-14(15-2-4-18(24)17(23)7-15)3-5-19(16)30(20(22...
IUPAC Name
5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)indol-2-one
CAS Number
1141080-15-0
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
47 51 0 0 0 0 0 0 0 0999 V2000
-1.2758 -1.5100 -1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2639 -0.4782 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 0.084...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated calcium channel 2
Uniprot Accession Number
Function
Blocker
Species
Rattus norvegicus (Rat)
IC50
IC50: 270 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.3
Holding Potential
−90 mV mV
Temperature
Room Temperature
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
31
Rotatable Bonds
4
logP
4.2329
Complexity
113.4627
TPSA (Ų)
87.66
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
5