ATB 346 - ≥95% , CAS No.1226895-20-0

CAS: 1226895-20-0 Cat. No.: A413549 Summenformel: C₂₁H₁₉NO₃S Molekulargewicht: 365.45

GRADE & PURITY ≥95%

Synonyms

1226895-20-0 | Q27255936 | DB15377 | 2-NAPHTHALENEACETIC ACID, 6-METHOXY-.ALPHA.-METHYL-, 4-(AMINOTHIOXOMETHYL)PHENYL ESTER | EX-A1790 | HY-16403 | SCHEMBL150101 | FT-0706066 | SCHEMBL2883303 | YCNMAPLPQYQJFC-UHFFFAOYSA-N | NCGC00386745-04 | 4-(Aminocarbo

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

ATB 346 ATB 346, a novel hydrogen sulphide-releasing derivative of naproxen with remarkably reduced toxicity, inhibits COX activity. ATB 346 is an anti-inflammatory agent that induces apoptosis of human melanoma cells.

Targets

COX

Specifications

Synonyme

1226895-20-0 | Q27255936 | DB15377 | 2-NAPHTHALENEACETIC ACID, 6-METHOXY-.ALPHA.-METHYL-, 4-(AMINOTHIOXOMETHYL)PHENYL ESTER | EX-A1790 | HY-16403 | SCHEMBL150101 | FT-0706066 | SCHEMBL2883303 | YCNMAPLPQYQJFC-UHFFFAOYSA-N | NCGC00386745-04 | 4-(Aminocarbo

Spezifikationen & Reinheit

≥95%

Biochemische und physiologische Mechanismen

ATB 346, a novel hydrogen sulphide-releasing derivative of naproxen with remarkably reduced toxicity, inhibits COX activity. ATB 346 is an anti-inflammatory agent that induces apoptosis of human melanoma cells.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Produkteigenschaften

• ALogP: 4.521
• hba_count: 3
• HBD-Zahl: 1
• Rotationsfähige Bindung: 6

Namen und Kennungen

• Pubchem Sid: 504769949
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769949
• Kanonisches Lächeln: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC3=CC=C(C=C3)C(=S)N
• IUPAC Name: (4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate
• InChIKey: YCNMAPLPQYQJFC-UHFFFAOYSA-N
• INCHI: 1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26)
• Isomere SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC3=CC=C(C=C3)C(=S)N
• Molekulargewicht: 365.45
• Reaxy-Rn: 12656874
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12656874&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Phenol esters Phenoxy compounds Anisoles Alkyl aryl ethers Thioamides Carboxylic acid esters Thiocarboxylic acid amides Monocarboxylic acids and derivatives Thiocarbonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenol ester - Naphthalene - Phenoxy compound - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Thioamide - Carboxylic acid ester - Thiocarboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Zugehörige Ziele (menschlich)

HepG2 (196354 Activities)

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

L02 (4864 Activities)

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

Zugehörige Ziele (nicht menschlich)

Nos2 Nitric oxide synthase, inducible (3573 Activities)

Discover Target: Nos2

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

RAW264.7 (28094 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 73 mg/mL (199.75 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/ml) Maximale Löslichkeit: 73
• DMSO (mM) Maximale Löslichkeit: 199.753728280202
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 365.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 365.109 Da
• Monoisotopic Mass: 365.109 Da
• Topological Polar Surface Area: 93.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 503.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1226895-20-0, the molecular formula is C21H19NO3S, and the molecular weight is 365.45 g/mol. InChIKey YCNMAPLPQYQJFC-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.