ARN14974 - ≥98% , CAS No.1644158-57-5

CAS: 1644158-57-5 Cat. No.: A412368 분자식: C₂₄H₂₁FN₂O₃ 분자량: 404.43

GRADE & PURITY ≥98%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

ARN14974 is a benzoxazolone carboxamide inhibitor of acid ceramidase with IC50 of 79 nM.

Specifications

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

ARN14974 is a benzoxazolone carboxamide inhibitor of acid ceramidase with IC50 of 79 nM.

보관 조건

Protected from light,Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• Pubchem Sid: 528763124
• 정식 스마일: C1=CC=C(C=C1)CCCCNC(=O)N2C3=C(C=C(C=C3)C4=CC=C(C=C4)F)OC2=O
• IUPAC Name: 6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
• InChIKey: DPYVAZSLMQCVOG-UHFFFAOYSA-N
• INCHI: 1S/C24H21FN2O3/c25-20-12-9-18(10-13-20)19-11-14-21-22(16-19)30-24(29)27(21)23(28)26-15-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-14,16H,4-5,8,15H2,(H,26,28)
• 이성체 SMILES: C1=CC=C(C=C1)CCCCNC(=O)N2C3=C(C=C(C=C3)C4=CC=C(C=C4)F)OC2=O
• 분자량: 404.43
• Reaxy-Rn: 28474464
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28474464&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Benzoxazolones Fluorobenzenes Aryl fluorides Oxazoles Heteroaromatic compounds Ureas Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbutylamine - Benzoxazolone - Benzoxazole - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Oxazole - Urea - Oxacycle - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• 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)

ASAH1 Tchem Acid ceramidase (3 Activities)

Discover Target: ASAH1

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

작용 메커니즘

화학 및 물리적 특성

• 감도: Light sensitive
• 분자량: 404.400 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 404.154 Da
• Monoisotopic Mass: 404.154 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 587.000
• 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