ATB 346 - ≥95% , CAS No.1226895-20-0

CAS: 1226895-20-0 Cat. No.: A413549 Molecular Weight: 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

Overview

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

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

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

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

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Product Properties

• ALogP: 4.521
• hba_count: 3
• HBD Count: 1
• Rotatable Bond: 6

Names and Identifiers

• Pubchem Sid: 504769949
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769949
• Canonical Smiles: 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)
• Isomeric SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC3=CC=C(C=C3)C(=S)N
• Molecular Weight: 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
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 73 mg/mL (199.75 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg / mL) Max Solubility: 73
• DMSO(mM) Max Solubility: 199.753728280202
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 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