L002 - ≥96% , CAS No.321695-57-2

CAS: 321695-57-2 Cat. No.: L287369 Molecular Weight: 321.35

GRADE & PURITY ≥96%

Synonyms

4-[O-[(4-Methoxyphenyl)sulfonyl]oxime]-2,6-dimethyl-2,5-cyclohexadiene-1,4-dione | 4-((((4-methoxyphenyl)sulfonyl)oxy)imino)-2,6-dimethylcyclohexa-2,5-dienone | NSC764414, 4-[O-[(4-Methoxyphenyl)sulfonyl]oxime]-2,6-dimethyl-2,5-cyclohexadiene-1,4-dione

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-[O-[(4-Methoxyphenyl)sulfonyl]oxime]-2, 6-dimethyl-2, 5-cyclohexadiene-1, 4-dione | 4-((((4-methoxyphenyl)sulfonyl)oxy)imino)-2, 6-dimethylcyclohexa-2, 5-dienone | NSC764414, 4-[O-[(4-Methoxyphenyl)sulfonyl]oxime]-2, 6-dimethyl-2, 5-cyclohexadiene-1, 4-dione

Specifications & Purity

≥96%

Biochemical and Physiological Mechanisms

p300 inhibitor (IC50= 1.98μM). Inhibits histone and p53 acetylation, and suppresses STAT3 activation in cell-based assays. Also suppresses tumor growth in a mouse MDA-MB-468 xenograft model.L002 (NSC764414) is an inhibitor of acetyltransferase p300, a lys

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC1=CC(=NOS(=O)(=O)C2=CC=C(C=C2)OC)C=C(C1=O)C
• IUPAC Name: [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate
• InChIKey: VEWFTYOFWIXCIO-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO5S/c1-10-8-12(9-11(2)15(10)17)16-21-22(18,19)14-6-4-13(20-3)5-7-14/h4-9H,1-3H3
• Isomeric SMILES: CC1=CC(=NOS(=O)(=O)C2=CC=C(C=C2)OC)C=C(C1=O)C
• WGK Germany: 3
• Molecular Weight: 321.35
• Reaxy-Rn: 24124574
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24124574&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds Arylsulfonic acids and derivatives Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Sulfonyls Cyclic ketones Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Ketone - Cyclic ketone - Ether - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
• 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)

MDA-MB-231 (73002 Activities)

Explore this target

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

EP300 Tchem Histone acetyltransferase p300 (1259 Activities)

Discover Target: EP300

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

KAT2B Tchem Histone acetyltransferase PCAF (884 Activities)

Discover Target: KAT2B

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

CREBBP Tchem CREB-binding protein (1602 Activities)

Discover Target: CREBBP

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

KAT5 Tchem Histone acetyltransferase KAT5 (85 Activities)

Discover Target: KAT5

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

KAT7 Tbio Histone acetyltransferase KAT7 (12 Activities)

Discover Target: KAT7

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

Associated Targets(non-human)

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 32.13, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 3.21, Max Conc. mM: 10 with gentle warming
• Molecular Weight: 321.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 321.067 Da
• Monoisotopic Mass: 321.067 Da
• Topological Polar Surface Area: 90.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 607.000
• 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