Retaspimycin , CAS No.857402-23-4

CAS: 857402-23-4 Cat. No.: R127859 Fórmula: C₃₁H₄₅N₃O₈ Peso molecular: 587.7

Synonyms

D09375 | IPI-504 | (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-Trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylamino)-2-azabicyclo(16.3.1)docosa-1(21),4,6,10,18(22),19-hexen-9-yl carbamate | Retaspimycin [USAN] | RETASPIMYCIN [INN] |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

D09375 | IPI-504 | (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-Trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylamino)-2-azabicyclo(16.3.1)docosa-1(21),4,6,10,18(22),19-hexen-9-yl carbamate | Retaspimycin [USAN] | RETASPIMYCIN [INN] |

Mecanismos bioquímicos y fisiológicos

retaspimycin hydrochloride is the hydrochloride salt of a small-molecule inhibitor of heat shock protein 90 (HSP90) with antiproliferative and antineoplastic activities. Retaspimycin binds to and inhibits the cytosolic chaperone functions

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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Nombres e identificadores

Sonrisas canónicas

CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=C(C(=C2O)C1)NCC=C)O)C)OC)OC(=O)N)C)C)O)OC

IUPAC Name

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

InChIKey

OAKGNIRUXAZDQF-TXHRRWQRSA-N

INCHI

1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1

Isómeros SMILES

C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=C(C(=C2O)C1)NCC=C)O)/C)OC)OC(=O)N)\C)C)O)OC

Peso molecular

587.7

Reaxy-Rn

11329862

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11329862&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Macrolactams

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Macrolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolactams
• Alternative Parents: Secondary alkylarylamines 1-hydroxy-2-unsubstituted benzenoids Carbamate esters Secondary carboxylic acid amides Secondary alcohols Organic carbonic acids and derivatives Lactams Polyols Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Macrolactam - 1-hydroxy-2-unsubstituted benzenoid - Secondary aliphatic/aromatic amine - Benzenoid - Carbamic acid ester - Amino acid or derivatives - Carboxamide group - Lactam - Carbonic acid derivative - Secondary alcohol - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Polyol - Azacycle - Organoheterocyclic compound - Secondary amine - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
• External Descriptors: lactam - macrocycle - hydroquinones

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Liver microsome (341 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO
• Peso molecular: 587.700 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 587.321 Da
• Monoisotopic Mass: 587.321 Da
• Topological Polar Surface Area: 173.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 999.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

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 857402-23-4, the molecular formula is C31H45N3O8, and the molecular weight is 587.7 g/mol. InChIKey OAKGNIRUXAZDQF-TXHRRWQRSA-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.