≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
CXCR2-IN-1 is a central nervous system penetrant CXCR2 antagonist with a pIC 50 of 9.3.
In Vitro
CXCR2 plays an important role in the activation and recruitment of neutrophils to sites of inflammation. CXCR2-IN-1 (compound 22) shows favorable central nervous system penetration property (Br/Bl>0.45). MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
CXCR2-IN-1 shows efficacy in a cuprizone-induced demyelination model through oral administration, providing evidence to support CXCR2 to be a potential therapeutic target to treat demyelinating diseases such as multiple sclerosis . MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
IC50& Target:CXCR2 9.3 (pIC 50 )
| Canonical Smiles | CN1CCC(CC1)S(=O)(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(C(=CC=C3)F)Cl)Cl |
|---|---|
| IUPAC Name | 1-(2-chloro-3-fluorophenyl)-3-[4-chloro-2-hydroxy-3-(1-methylpiperidin-4-yl)sulfonylphenyl]urea |
| InChIKey | BJYOBCUGMDKPBM-UHFFFAOYSA-N |
| 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) |
| Isomeric SMILES | CN1CCC(CC1)S(=O)(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(C(=CC=C3)F)Cl)Cl |
| PubChem CID | 127020968 |
| Molecular Weight | 476.35 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | N-phenylureas |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-phenylureas |
| Alternative Parents | Benzenesulfonyl compounds M-chlorophenols 1-hydroxy-4-unsubstituted benzenoids Fluorobenzenes Chlorobenzenes Piperidines Aryl fluorides Aryl chlorides Sulfones Ureas Trialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N-phenylurea - Benzenesulfonyl group - 3-halophenol - 3-chlorophenol - 1-hydroxy-4-unsubstituted benzenoid - Chlorobenzene - Fluorobenzene - Halobenzene - Phenol - Aryl chloride - Aryl fluoride - Aryl halide - Piperidine - Sulfonyl - Sulfone - Urea - Tertiary aliphatic amine - Carbonic acid derivative - Tertiary amine - Organoheterocyclic compound - Azacycle - Organofluoride - Organochloride - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. |
| External Descriptors | Not available |
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| Solubility | DMSO : 5.4 mg/mL (11.34 mM; Need ultrasonic and warming) |
|---|---|
| Molecular Weight | 476.300 g/mol |
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 475.054 Da |
| Monoisotopic Mass | 475.054 Da |
| Topological Polar Surface Area | 107.000 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 702.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
