HS-27 - ≥98% , CAS No.1562024-11-6

CAS: 1562024-11-6 Cat. No.: H412366 Molecular Weight: 993.13

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

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

≥98%

Names and Identifiers

• Canonical 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
• 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)
• Isomeric 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
• Molecular Weight: 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
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

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

Chemical and Physical Properties

• Solubility: DMSO: 125 mg/mL (125.86 mM)
• Molecular Weight: 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