BX 471 - Moligand™, ≥98%(HPLC) , Antagonist of CCR1, CAS No.217645-70-0, Antagonist of CCR1

CAS: 217645-70-0 Cat. No.: B286564 Fórmula: C₂₁H₂₄ClFN₄O₃ Peso molecular: 434.89 Número EC: 803-071-3

CALIDAD & PUREZA Moligand™, ≥98%(HPLC)

Synonyms

BX471 | BX-471 | BX-471 base libre | BX 471 | (R)-1-(5-cloro-2-(2-(4-(4-fluorobencil)-2-metilpiperazin-1-il)-2-oxoetoxi)fenil)urea | ZK-811752 | [5-cloro-2-[2-[(2R)-4-[(4-fluorofenil)metil]-2-metilpiperazin-1-il]-2-oxoetoxi]fenil]urea | BX-741

Storage

Almacenar a -20°C,cargado con argón

Shipped In

Hielera + almohadillas de hielo

Descripción general

Aplicación del producto
BX471 se ha utilizado en ensayos de quimiotaxis para estudiar las respuestas de células HEK293 que expresan el receptor humano de quimiocinas 1 con motivo C-C (CCR1) a la migración celular inducida por el ligando 3 con motivo CC (CCL3). También se ha utilizado como inhibidor de CCR1 para evaluar los efectos de CCR1 en la migración y la transición epitelio-mesenquimal (EMT).

Especificaciones

Sinónimos

BX471 | BX-471 | BX-471 base libre | BX 471 | (R)-1-(5-cloro-2-(2-(4-(4-fluorobencil)-2-metilpiperazin-1-il)-2-oxoetoxi)fenil)urea | ZK-811752 | [5-cloro-2-[2-[(2R)-4-[(4-fluorofenil)metil]-2-metilpiperazin-1-il]-2-oxoetoxi]fenil]urea | BX-741

Especificaciones y pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Eficaz antagonista selectivo no peptídico de CCR1 (KI = 1 nm de CCR1 humano). La selectividad para CCR1 es 250 veces superior a la de CCR2, CCR5 y CXCR4. Inhibe la movilización intracelular de Ca2+ inducida por MIP-α/ CCL3. Reducen de forma eficaz la grav

Condiciones de almacenamiento de almacenamiento

Almacenar a -20°C,cargado con argón

Enviado en

Hielera + almohadillas de hielo

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of CCR1

Pureza

≥98%(HPLC)

Nombres e identificadores

Pubchem Sid

504758962

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758962

Sonrisas canónicas

CC1CN(CCN1C(=O)COC2=C(C=C(C=C2)Cl)NC(=O)N)CC3=CC=C(C=C3)F

IUPAC Name

[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea

InChIKey

XQYASZNUFDVMFH-CQSZACIVSA-N

INCHI

1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1

Isómeros SMILES

C[C@@H]1CN(CCN1C(=O)COC2=C(C=C(C=C2)Cl)NC(=O)N)CC3=CC=C(C=C3)F

Peso molecular

434.89

Reaxy-Rn

37838964

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37838964&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Benzylamines Phenol ethers Phenoxy compounds Phenylmethylamines Alkyl aryl ethers Aralkylamines Chlorobenzenes Fluorobenzenes N-alkylpiperazines Aryl fluorides Aryl chlorides Tertiary carboxylic acid amides Amino acids and derivatives Ureas Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organochlorides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - Phenoxy compound - Phenol ether - Phenylmethylamine - Benzylamine - Alkyl aryl ether - Halobenzene - Fluorobenzene - Chlorobenzene - N-alkylpiperazine - Aralkylamine - Piperazine - Aryl chloride - 1,4-diazinane - Aryl fluoride - Aryl halide - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Urea - Carboxamide group - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

CCR1 Tchem C-C chemokine receptor type 1 (9 Activities)

Discover Target: CCR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 43.49, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 21.74, Max Conc. mM: 50
• Sensibilidad: Hygroscopic,Heat Sensitive
• Peso molecular: 434.900 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 434.152 Da
• Monoisotopic Mass: 434.152 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 591.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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