SB 452533 - Moligand™, ≥98%(HPLC) , Channel blocker of TRPV1, CAS No.459429-39-1, Channel blocker of TRPV1

CAS: 459429-39-1 Cat. No.: S288655 분자식: C₁₈H₂₂BrN₃O 분자량: 376.29 EC 번호: 806-206-4 PubChem CID: 9842609

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

n-(2-bromophenyl)-n'-[2-[ethyl(3-methylphenyl)amino]ethyl]urea | N-(2-Bromophenyl)-N'-[2-[ethyl(3-methylphenyl)amino]ethyl]-urea | AKOS024457514 | MS-26098 | SB452533 | SB-452533 | N-[2-Bromophenyl]-N'-[2-(N''-ethyl-N''-(3-methylphenyl)amino)ethyl]urea |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

n-(2-bromophenyl)-n'-[2-[ethyl(3-methylphenyl)amino]ethyl]urea | N-(2-Bromophenyl)-N'-[2-[ethyl(3-methylphenyl)amino]ethyl]-urea | AKOS024457514 | MS-26098 | SB452533 | SB-452533 | N-[2-Bromophenyl]-N'-[2-(N''-ethyl-N''-(3-methylphenyl)amino)ethyl]urea |

사양 및 순도

Moligand™, ≥98%(HPLC)

생화학 및 생리적 메커니즘

Potent TRPV1 antagonist against capsaicin (pKb= 7.7), noxious heat and acid-mediated (pIC50= 7.0) receptor activation (pKi= 6.22 at the recombinant hTRPV1 receptor). Exhibits analgesic properties.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

CHANNEL BLOCKER

작동 메커니즘

Channel blocker of TRPV1

순수함

≥98%(HPLC)

이름과 식별자

• Pubchem Sid: 504764960
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764960
• 정식 스마일: CCN(CCNC(=O)NC1=CC=CC=C1Br)C2=CC=CC(=C2)C
• IUPAC Name: 1-(2-bromophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea
• InChIKey: IFJYEGJUQIBBQV-UHFFFAOYSA-N
• INCHI: 1S/C18H22BrN3O/c1-3-22(15-8-6-7-14(2)13-15)12-11-20-18(23)21-17-10-5-4-9-16(17)19/h4-10,13H,3,11-12H2,1-2H3,(H2,20,21,23)
• 이성체 SMILES: CCN(CCNC(=O)NC1=CC=CC=C1Br)C2=CC=CC(=C2)C
• WGK 독일: 3
• PubChem CID: 9842609
• 분자량: 376.29

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: Dialkylarylamines Aniline and substituted anilines Aminotoluenes Bromobenzenes Aryl bromides Ureas Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - Urea - Tertiary amine - Amine - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic 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)

TRPV1 Tclin Transient receptor potential cation channel subfamily V member 1 (1 Activities)

Discover Target: TRPV1

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

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver microsomes (16955 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 37.63, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 3.76, Max Conc. mM: 10 with gentle warming
• 분자량: 376.300 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 375.095 Da
• Monoisotopic Mass: 375.095 Da
• Topological Polar Surface Area: 44.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 366.000
• 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