NF-kappaB Activation Inhibitor VI - ≥95% , CAS No.113760-29-5

CAS: 113760-29-5 Cat. No.: N275631 Molecular Weight: 273.4

GRADE & PURITY ≥95%

Synonyms

(E)-6,6-Dimethyl-2-(phenylimino)-6,7-dihydrobenzo[d][1,3]oxathiol-4(5H)-one | 1,3-Benzoxathiol-4(5H)-one, 6,7-dihydro-6,6-dimethyl-2-(phenylimino)- | J-003017 | AKOS037647125 | NF-kB Activation Inhibitor VI, BOT-64 | HY-136741 | NF?B Activation Inhibitor

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Store at +4°C. The product can be stored for up to 12 months.

Specifications

Synonyms

(E)-6, 6-Dimethyl-2-(phenylimino)-6, 7-dihydrobenzo[d][1, 3]oxathiol-4(5H)-one | 1, 3-Benzoxathiol-4(5H)-one, 6, 7-dihydro-6, 6-dimethyl-2-(phenylimino)- | J-003017 | AKOS037647125 | NF-kB Activation Inhibitor VI, BOT-64 | HY-136741 | NF?B Activation Inhibitor

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(CC2=C(C(=O)C1)SC(=NC3=CC=CC=C3)O2)C
• IUPAC Name: 6,6-dimethyl-2-phenylimino-5,7-dihydro-1,3-benzoxathiol-4-one
• InChIKey: XFSSJIQCIPSBHJ-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO2S/c1-15(2)8-11(17)13-12(9-15)18-14(19-13)16-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
• Isomeric SMILES: CC1(CC2=C(C(=O)C1)SC(=NC3=CC=CC=C3)O2)C
• Molecular Weight: 273.4
• Reaxy-Rn: 4471678
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4471678&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl alkyl ketone - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl 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

Associated Targets(Human)

ACHN (49357 Activities)

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

NUGC-3 (976 Activities)

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PC-3 (62116 Activities)

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MDA-MB-231 (73002 Activities)

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NCI-H23 (49055 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO and in ethanol
• Molecular Weight: 273.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 273.082 Da
• Monoisotopic Mass: 273.082 Da
• Topological Polar Surface Area: 64.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 459.000
• 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