Molecular Details
DICL_CP_0451894
- 5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0451894
PubChem CID
Molecular Formula
C23H23BrClN7O3S Molecular Weight
592.907 g/mol
Synonyms/Alias
[CHEMBL2288192; BDBM50488565]
InChI Key
MSRCIGLFHONFJM-UHFFFAOYSA-N
InChI
InChI=1S/C23H23BrClN7O3S/c1-13-8-14(11-26)9-15(21(33)30-23(2,3)12-36(4,27)35)19(13)29-22(34)17-10-18...
IUPAC Name
5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]phenyl]pyrazole-3-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
59 61 0 0 0 0 0 0 0 0999 V2000
4.0223 -1.5983 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3043 -0.2835 -1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9681 0.814...
Experimental Data
Activity Data
Target Ion Channel
Calcium release-activated calcium channel protein 2(Orai2)
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: 14100 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 7.4
Holding Potential
−100 to 100 mV mV
Temperature
25 °C
Test Method
Patch-clamping
Test Species
Not specified
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
Across the membrane
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
36
Rotatable Bonds
7
logP
4.3006
Complexity
141.1145
TPSA (Ų)
153.62
H-Bond Donors
3
H-Bond Acceptors
8
Ring Count
3