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

CAS: 217645-70-0 Cat. No.: B286564 Formule: C₂₁H₂₄ClFN₄O₃ Poids moléculaire: 434.89 Numéro CE: 803-071-3

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

BX471 | BX-471 | BX-471 free base | BX 471 | (R)-1-(5-chloro-2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)phenyl)urea | ZK-811752 | [5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea | BX-741

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Product Application
BX471 has been used in chemotaxis assay to study the responses of HEK293 cells expressing human C-C motif chemokine receptor 1 (CCR1) to CC motif ligand 3 (CCL3)-induced cell migration. It has also been used as a CCR1 inhibitor to assess the effects of CCR1 on the migration and epithelial-mesenchymal transition (EMT).

Specifications

Synonymes

BX471 | BX-471 | BX-471 free base | BX 471 | (R)-1-(5-chloro-2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)phenyl)urea | ZK-811752 | [5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea | BX-741

Spécifications et pureté

Moligand™, ≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Efficient selective non peptide CCR1 antagonist (KI = 1 nm of human CCR1). The selectivity for CCR1 is 250 times that of CCR2, CCR5 and CXCR4. Inhibit MIP- α/ CCL3 induced intracellular Ca2 + mobilization. Effectively reduce the disease severity of multi

Conditions de stockage de stockage

Store at -20°C,Argon charged

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Antagonist of CCR1

Pureté

≥98%(HPLC)

Noms et identifiants

Pubchem Sid

504758962

Pubchem Sid Url

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

Sourires canoniques

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

Isomères SMILES

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

Poids moléculaire

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
    • Classe Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• 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

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

Cibles associées (humaines)

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)

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 43.49, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 21.74, Max Conc. mM: 50
• Sensibilité: Hygroscopic,Heat Sensitive
• Poids moléculaire: 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