TC HSD 21 - ≥99%(HPLC) , CAS No.330203-01-5

CAS: 330203-01-5 Cat. No.: T287842 Summenformel: C₁₇H₁₂BrNO₃S₂ Molekulargewicht: 422.32 PubChem CID: 1774851

GRADE & PURITY ≥99%(HPLC)

Synonyms

5-[(3-Bromo-4-hydroxyphenyl)methylene]-3-(4-methoxyphenyl)-2-thioxo-4-thiazolidinone

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

5-[(3-Bromo-4-hydroxyphenyl)methylene]-3-(4-methoxyphenyl)-2-thioxo-4-thiazolidinone

Spezifikationen & Reinheit

≥99%(HPLC)

Biochemische und physiologische Mechanismen

Potent 17β-hydroxysteroid dehydrogenase type 3 (17β-HSD3) inhibitor (IC50values are 6 and 40 nM at human and mouse 17β-HSD3 respectively). Displays no activity at 17β-HSD1, 17β-HSD2, ERα, androgen receptors or glucocorticoid receptors.

Storage

Store at 2-8°C

Verschickt in

Wet ice

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

Reinheit

≥99%(HPLC)

Namen und Kennungen

Kanonisches Lächeln

COC1=CC=C(C=C1)N2C(=O)C(=CC3=CC(=C(C=C3)O)Br)SC2=S

IUPAC Name

(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

InChIKey

HEFKAUYVLSGPGC-DHDCSXOGSA-N

INCHI

1S/C17H12BrNO3S2/c1-22-12-5-3-11(4-6-12)19-16(21)15(24-17(19)23)9-10-2-7-14(20)13(18)8-10/h2-9,20H,1H3/b15-9-

Isomere SMILES

COC1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC(=C(C=C3)O)Br)/SC2=S

PubChem CID

1774851

Molekulargewicht

422.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyanilines
• Alternative Parents: Phenoxy compounds Anisoles O-bromophenols Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Bromobenzenes Thiazolidinethiones Aryl bromides Azacyclic compounds Carboxylic acids and derivatives Carbonyl compounds Organic oxides Organosulfur compounds Organobromides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - 2-halophenol - Phenol ether - 2-bromophenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - Phenol - Aryl bromide - Aryl halide - Thiazolidinethione - Thiazolidine - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy 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

Zugehörige Ziele (menschlich)

HSD17B3 Tchem Testosterone 17-beta-dehydrogenase 3 (3 Activities)

Discover Target: HSD17B3

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

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

HSD17B3 Tchem Estradiol 17-beta-dehydrogenase 3 (821 Activities)

Discover Target: HSD17B3

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

HSD17B1 Tchem Estradiol 17-beta-dehydrogenase 1 (2224 Activities)

Discover Target: HSD17B1

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

HSD17B2 Tchem Estradiol 17-beta-dehydrogenase 2 (1671 Activities)

Discover Target: HSD17B2

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 42.23, Max Conc. mM: 100
• Molekulargewicht: 422.300 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 420.944 Da
• Monoisotopic Mass: 420.944 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 534.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥99% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. 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 330203-01-5, the molecular formula is C??H??BrNO?S?, and the molecular weight is 422.32 g/mol. InChIKey HEFKAUYVLSGPGC-DHDCSXOGSA-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.