HS-27 - ≥98% , CAS No.1562024-11-6

CAS: 1562024-11-6 Cat. No.: H412366 分子式: C₅₂H₆₀N₆O₁₂S 分子量: 993.13

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

HS-27 is a fluorescently-tethered Hsp90 inhibitor that assays surface Hsp90 expression on intact tissue specimens. HS-27 consists of the core elements of SNX-5422 (Hsp90 inhibitor) and a fluorescein derivative (fluorescein isothiocyanate or FITC) via a PEG linker. HS-27 is potentially used in a see-and-treat paradigm in breast cancer.

Specifications

仕様と純度

≥98%

生化学的・生理学的メカニズム

HS-27 is a fluorescently-tethered\xa0Hsp90\xa0inhibitor that assays surface Hsp90 expression on intact tissue specimens. HS-27 consists of the core elements of SNX-5422 (Hsp90 inhibitor) and a fluorescein derivative (fluorescein isothiocyanate or FITC) vi

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• パブケム・シド: 528764825
• カノニカル・スマイル: CC1=NN(C2=C1C(=O)CC(C2)(C)C)C3=CC(=C(C=C3)C(=O)N)NCCCOCCOCCOCCOCCOCCCNC(=S)NC4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O
• IUPAC Name: 2-[3-[2-[2-[2-[2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
• InChIKey: QUGHMMYGFASWKI-UHFFFAOYSA-N
• INCHI: 1S/C52H60N6O12S/c1-32-47-43(30-51(2,3)31-44(47)61)58(57-32)34-7-10-37(48(53)62)42(27-34)54-14-4-16-64-18-20-66-22-24-68-25-23-67-21-19-65-17-5-15-55-50(71)56-33-6-11-39-38(26-33)49(63)70-52(39)40-12-8-35(59)28-45(40)69-46-29-36(60)9-13-41(46)52/h6-13,26-29,54,59-60H,4-5,14-25,30-31H2,1-3H3,(H2,53,62)(H2,55,56,71)
• 異性体SMILES: CC1=NN(C2=C1C(=O)CC(C2)(C)C)C3=CC(=C(C=C3)C(=O)N)NCCCOCCOCCOCCOCCOCCCNC(=S)NC4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O
• 分子量: 993.13
• Reaxy-Rn: 26611035
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26611035&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Phenylpyrazoles Diarylethers 2-aminobenzamides Phthalides Anthranilamides Benzofuranones Isobenzofurans Aniline and substituted anilines Phenylalkylamines Aryl alkyl ketones Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Secondary alkylarylamines Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Lactones Primary carboxylic acid amides Amino acids and derivatives Thioureas Azacyclic compounds Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Phenylpyrazole - Diaryl ether - Aminobenzamide - Anthranilamide - Aminobenzoic acid or derivatives - Phthalide - Isobenzofuranone - 2-aminobenzamide - Benzofuranone - Isocoumaran - Benzoic acid or derivatives - Isobenzofuran - Benzamide - Aniline or substituted anilines - Aryl alkyl ketone - Aryl ketone - Benzoyl - Phenylalkylamine - 1-hydroxy-2-unsubstituted benzenoid - Secondary aliphatic/aromatic amine - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Azole - Pyrazole - Heteroaromatic compound - Amino acid or derivatives - Thiourea - Carboxamide group - Carboxylic acid ester - Primary carboxylic acid amide - Ketone - Lactone - Dialkyl ether - Carboxylic acid derivative - Secondary amine - Azacycle - Oxacycle - Ether - Organic oxygen compound - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran 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

化学的性質と物理的性質

• 溶解度: DMSO: 125 mg/mL (125.86 mM)
• 分子量: 993.100 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 24
• Exact Mass: 992.399 Da
• Monoisotopic Mass: 992.399 Da
• Topological Polar Surface Area: 268.000 Ų
• Heavy Atom Count: 71
• Formal Charge: 0
• Complexity: 1740.000
• 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