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

CAS: 217645-70-0 Cat. No.: B286564 분자식: C₂₁H₂₄ClFN₄O₃ 분자량: 434.89 EC 번호: 803-071-3

등급 & 순도 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

개요

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).

사양

동의어

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

사양 및 순도

Moligand™, ≥98%(HPLC)

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

등급

Moligand™

작업 유형

ANTAGONIST

작동 메커니즘

Antagonist of CCR1

순수함

≥98%(HPLC)

이름과 식별자

Pubchem Sid

504758962

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

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

분자량

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
    • 분류 Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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)

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 43.49, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 21.74, Max Conc. mM: 50
• 감도: Hygroscopic,Heat Sensitive
• 분자량: 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