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CCR6 inhibitor 1

CAT: 1410-M32828-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M32828-01Size:5 mg
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Description
CCR6 inhibitor 1 is an effective and selective inhibitor of CCR6 (IC50 of monkey and human CCR6 was 0.45 nM and 6 nM, respectively) . CCR6 is associated with both autoimmune and non-autoimmune diseases, so CCR6 inhibitor 1 is useful for in vitro and in vivo pathophysiology studies as a small molecule inhibitor of CCR6.
CAS Number
2437547-04-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
504.52
Molecular Formula
C24H23F3N4O3S
Notes
Research use only, not for human use.
Receptor
CCR

Chemical Information

CCR6 inhibitor 1
CAS Number2437547-04-9
PubChem CID134817249
IUPAC Name4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]pyridine-2-carboxamide
Molecular FormulaC24H23F3N4O3S
Molecular Weight504.5
XLogP4.1
Topological Polar Surface Area123
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity819
SMILES
C1CC(CCC1NC2=NC=C(C=C2)C(F)(F)F)S(=O)(=O)C3=CC=C(C=C3)C4=CC(=NC=C4)C(=O)N
InChI
InChI=1S/C24H23F3N4O3S/c25-24(26,27)17-3-10-22(30-14-17)31-18-4-8-20(9-5-18)35(33,34)19-6-1-15(2-7-19)16-11-12-29-21(13-16)23(28)32/h1-3,6-7,10-14,18,20H,4-5,8-9H2,(H2,28,32)(H,30,31)
InChIKey
CNOZLNNAVQPFBD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CCR6 inhibitor 1
CAS: 2437547-04-9
CID: 134817249
Formula: C24H23F3N4O3S
MW: 504.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.5
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass504.14429627
Monoisotopic Mass504.14429627
Topological Polar Surface Area123 Ų
Heavy Atom Count35
Formal Charge0
Complexity819
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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