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CCR8 antagonist 2

CAT: 0804-HY-144200-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-144200-01Size:5 mg
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Description
CCR8 antagonist 2 is a potent antagonist of CCR8. CCR8 (C-C Motif Chemokine Receptor 8) is predominantly expressed on Treg cells and Th2 cells, but not on Th1 cells. CCR8 antagonist 2 inhibits CCR8 activity, which may be used in the research of diseases mediated by CCR8, such as cancer, and/or neuropathic pain (extracted from patent WO2022000443A1, compound 220) [1].
CAS Number
2756350-98-6
UNSPSC
12352005
Target
CCR
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation
Applications
Cancer-programmed cell death
Field of Research
Cancer; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/ccr8-antagonist-2.html
Purity
98.34
Solubility
DMSO : 4 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(NC1=C(C)C=C(S(=O)(N[C@@H](C2CCN(C)CC2)C)=O)C=C1Cl)C3=CC=CC=C3C
Molecular Formula
C23H30ClN3O3S
Molecular Weight
464.02
References & Citations
[1]Guohuang FAN, et al. Methods and compositions for targeting tregs using ccr8 inhibitors.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CCR8

Chemical Information

CCR8 antagonist 2
CAS Number2756350-98-6
PubChem CID163322187
IUPAC NameN-[2-chloro-6-methyl-4-[[(1R)-1-(1-methylpiperidin-4-yl)ethyl]sulfamoyl]phenyl]-2-methylbenzamide
Molecular FormulaC23H30ClN3O3S
Molecular Weight464.0
XLogP4.3
Topological Polar Surface Area86.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity705
SMILES
CC1=CC=CC=C1C(=O)NC2=C(C=C(C=C2C)S(=O)(=O)N[C@H](C)C3CCN(CC3)C)Cl
InChI
InChI=1S/C23H30ClN3O3S/c1-15-7-5-6-8-20(15)23(28)25-22-16(2)13-19(14-21(22)24)31(29,30)26-17(3)18-9-11-27(4)12-10-18/h5-8,13-14,17-18,26H,9-12H2,1-4H3,(H,25,28)/t17-/m1/s1
InChIKey
ZEDJVOTUUKLHRW-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of CCR8 antagonist 2
CAS: 2756350-98-6
CID: 163322187
Formula: C23H30ClN3O3S
MW: 464.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.0
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass463.1696407
Monoisotopic Mass463.1696407
Topological Polar Surface Area86.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity705
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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