EC5026 - ≥95% , CAS No.1809885-32-2

CAS: 1809885-32-2 Cat. No.: E412561 분자식: C₁₈H₂₃F₄N₃O₃ 분자량: 405.39

GRADE & PURITY ≥95%

Synonyms

EC5026 | EC-5026 | HY-135653 | BS-15699 | UNII-D5X8A5HWL0 | BPN-19186BPN-19186 | D5X8A5HWL0 | EX-A3264 | AC-36370 | EC-5062 | GTPL12750 | Q66977824 | N-[3-Fluoro-4-(trifluoromethoxy)phenyl]-N'-[1-[(2S)-2-methyl-1-oxobutyl]-4-piperidinyl]urea | MFCD3266703

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

EC5026 (BPN-19186) is a potent and orally active soluble inhibitor of Epoxide Hydrolase (sEH). EC5026 has the potential to relieve pain by stabilizing natural analgesic and anti-inflammatory mediators.

Product description：
EC5026 is a first-of-its-kind, non-opioid, soluble epoxy hydrolase (sEH) inhibitor that is effective in relieving inflammatory and neuropathic pain

Specifications

동의어

EC5026 | EC-5026 | HY-135653 | BS-15699 | UNII-D5X8A5HWL0 | BPN-19186BPN-19186 | D5X8A5HWL0 | EX-A3264 | AC-36370 | EC-5062 | GTPL12750 | Q66977824 | N-[3-Fluoro-4-(trifluoromethoxy)phenyl]-N'-[1-[(2S)-2-methyl-1-oxobutyl]-4-piperidinyl]urea | MFCD3266703

사양 및 순도

≥95%

생화학 및 생리적 메커니즘

EC5026 (BPN-19186) is a potent and orally active soluble inhibitor of Epoxide Hydrolase (sEH). EC5026 has the potential to relieve pain by stabilizing natural analgesic and anti-inflammatory mediators.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥95%

이름과 식별자

• Pubchem Sid: 528764336
• 정식 스마일: CCC(C)C(=O)N1CCC(CC1)NC(=O)NC2=CC(=C(C=C2)OC(F)(F)F)F
• IUPAC Name: 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]urea
• InChIKey: LHRXHTKENPCGSZ-NSHDSACASA-N
• INCHI: 1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1
• 이성체 SMILES: CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)NC2=CC(=C(C=C2)OC(F)(F)F)F
• 분자량: 405.39
• Reaxy-Rn: 28917704
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28917704&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: N-acylpiperidines Phenoxy compounds Phenol ethers Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Ureas Trihalomethanes Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - N-acyl-piperidine - Phenoxy compound - Phenol ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Piperidine - Tertiary carboxylic acid amide - Carboxamide group - Trihalomethane - Urea - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Halomethane - Alkyl fluoride - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen 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)

EPHX2 Tchem Epoxide hydratase (3844 Activities)

Discover Target: EPHX2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 405.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 405.168 Da
• Monoisotopic Mass: 405.168 Da
• Topological Polar Surface Area: 70.700 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 539.000
• 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