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CXCR2-IN-1

CAT: 0804-HY-101022-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-101022-01Size:1 mg
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Description
CXCR2-IN-1 is a central nervous system penetrant CXCR2 antagonist with a pIC50 of 9.3.
CAS Number
1873376-49-8
UNSPSC
12352005
Target
CXCR
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology; Endocrinology
Assay Protocol
https://www.medchemexpress.com/CXCR2-IN-1.html
Purity
99.54
Solubility
DMSO : 5.4 mg/mL (ultrasonic; warming)
Smiles
ClC1=CC=C(NC(NC2=CC=CC(F)=C2Cl)=O)C(O)=C1S(=O)(C3CCN(C)CC3)=O
Molecular Formula
C19H20Cl2FN3O4S
Molecular Weight
476.35
References & Citations
[1]Xu H, et al. Discovery of CNS Penetrant CXCR2 Antagonists for the Potential Treatment of CNS Demyelinating Disorders. ACS Med Chem Lett. 2016 Feb 8;7 (4) :397-402.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CXCR2

Chemical Information

Cxcr2-IN-1
CAS Number1873376-49-8
PubChem CID127020968
IUPAC Name1-(2-chloro-3-fluorophenyl)-3-[4-chloro-2-hydroxy-3-(1-methylpiperidin-4-yl)sulfonylphenyl]urea
Molecular FormulaC19H20Cl2FN3O4S
Molecular Weight476.3
XLogP3.9
Topological Polar Surface Area107
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity702
SMILES
CN1CCC(CC1)S(=O)(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(C(=CC=C3)F)Cl)Cl
InChI
InChI=1S/C19H20Cl2FN3O4S/c1-25-9-7-11(8-10-25)30(28,29)18-12(20)5-6-15(17(18)26)24-19(27)23-14-4-2-3-13(22)16(14)21/h2-6,11,26H,7-10H2,1H3,(H2,23,24,27)
InChIKey
BJYOBCUGMDKPBM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cxcr2-IN-1
CAS: 1873376-49-8
CID: 127020968
Formula: C19H20Cl2FN3O4S
MW: 476.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.3
XLogP33.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass475.0535609
Monoisotopic Mass475.0535609
Topological Polar Surface Area107 Ų
Heavy Atom Count30
Formal Charge0
Complexity702
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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