Molecular Details
DICL_CP_0364987
- N-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0364987
PubChem CID
Molecular Formula
C14H9ClF3N5OS Molecular Weight
387.774 g/mol
Synonyms/Alias
[CHEMBL484354]
InChI Key
DUUFZFOTWSJLGL-UHFFFAOYSA-N
InChI
InChI=1S/C14H9ClF3N5OS/c1-7-12(25-22-20-7)13(24)19-8-2-4-9(5-3-8)23-11(15)6-10(21-23)14(16,17)18/h2-...
IUPAC Name
N-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
25 27 0 0 0 0 0 0 0 0999 V2000
-5.5101 -2.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1975 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5230 0...
Experimental Data
Activity Data
Target Ion Channel
Calcium release-activated calcium channel (CRAC)
Uniprot Accession Number
Function
Inhibitor
Species
Rattus norvegicus (Rat)
IC50
IC50: 82 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
~22 °C
Test Method
Efflux Assay ([86] Rubidium Ion)
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
25
Rotatable Bonds
3
logP
3.9567
Complexity
86.1752
TPSA (Ų)
72.7
H-Bond Donors
1
H-Bond Acceptors
6
Ring Count
3