Estramustine phosphate sodium - 10mM in Water , Estrogen receptor beta modulator, CAS No.52205-73-9, Estrogen receptor beta modulator

CAS: 52205-73-9 Cat. No.: E424471 Fórmula: C₂₃H₃₀Cl₂NNa₂O₆P Peso molecular: 564.35 Número EC: 257-735-7 PubChem CID: 444000

GRADE & PURITY 10mM in Water

Synonyms

Estramustine phosphate sodium|52205-73-9|Estramustine sodium phosphate|Estramustine phosphate disodium|Emcyt|Ro 21-8837/001|UNII-IQ856M1R16|DTXSID2048953|CHEBI:31562|IQ856M1R16|EINECS 257-735-7|Estradiol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phos

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Estramustine phosphate sodium (EMP, Emcyt, Estracyt) is an antitumour drug with a unique dual mode of action. Estrone and estradiol, products of the metabolism of estramustine phosphate sodium, have shown antigonadotrophic activity resulting in reduced testosterone levels. Estramustine(the cytotoxic metabolite produced by dephosphorylation of estramustine phosphate sodium) is an antiprostatic tumor drug with antimicrotubule effects.

Specifications

Sinónimos

Estramustine phosphate sodium | 52205-73-9 | Estramustine sodium phosphate | Estramustine phosphate disodium | Emcyt | Ro 21-8837/001 | UNII-IQ856M1R16 | DTXSID2048953 | CHEBI:31562 | IQ856M1R16 | EINECS 257-735-7 | Estradiol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phos

Especificaciones y pureza

10mM in Water

Mecanismos bioquímicos y fisiológicos

Antimitotic, antitumour agent. Nor-nitrogen mustard conjugate of estradiol ( Asc 657 ). Selective for prostate cells. Interferes with microtubule dynamics and reduces plasma levels of testosterone. Shows antineoplastic effects in vivo.

Condiciones de almacenamiento de almacenamiento

Protected from light,Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

MODULATOR

Mecanismo de acción

Estrogen receptor beta modulator

Nombres e identificadores

Pubchem Sid

528776370

Sonrisas canónicas

CC12CCC3C(C1CCC2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl.[Na+].[Na+]

IUPAC Name

disodium;[(8R,9S,13S,14S,17S)-3-[bis(2-chloroethyl)carbamoyloxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate

InChIKey

IIUMCNJTGSMNRO-VVSKJQCTSA-L

INCHI

1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1

Isómeros SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl.[Na+].[Na+]

PubChem CID

444000

Peso molecular

564.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Steroids and steroid derivatives
      • Subclass Estrane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrane steroids
• Alternative Parents: Phenanthrenes and derivatives Tetralins Nitrogen mustard compounds Alkyl phosphates Carbamate esters Organic carbonic acids and derivatives Organic metal halides Organopnictogen compounds Organochlorides Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Estrane-skeleton - Phenanthrene - Tetralin - Nitrogen mustard - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Organic metal halide - Organic alkali metal salt - Organic salt - Hydrocarbon derivative - Organic oxide - Organic sodium salt - Organooxygen compound - Organonitrogen compound - Organochloride - Organopnictogen compound - Organohalogen compound - Alkyl chloride - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.
• External Descriptors: organic sodium salt

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)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: light & moisture sensitive
• Peso molecular: 564.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 563.098 Da
• Monoisotopic Mass: 563.098 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 735.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 3

XLogP3