Estramustine phosphate sodium - ≥95% , Estrogen receptor beta modulator, CAS No.52205-73-9, Estrogen receptor beta modulator

CAS: 52205-73-9 Cat. No.: E275650 分子式: C₂₃H₃₀Cl₂NNa₂O₆P 分子量: 564.35 EC番号: 257-735-7 PubChem CID: 444000

グレード＆純度 ≥95%

Synonyms

Estramustine 17-(Dihydrogenphosphate) Disodium Salt|Leo-299|Estramustine phosphate sodium hydrate|disodium (17beta)-3-{[bis(2-chloroethyl)carbamoyl]oxy}estra-1(10),2,4-trien-17-yl phosphate|Estramustine sodium phosphate|ESTRAMUSTINE SODIUM PHOSPHATE [JAN]|ESTRAMUSTINE 17-(DIHYDROGENPHOSPHATE) DISODIUM SALT ANHYDROUS [MI]|Estramustine phosphate sodium|ESTRAMUSTINE PHOSPHATE SODIUM [USAN]|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|Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate), disodium salt|ESTRAMUSTINE SODIUM PHOSPHATE (MART.)|Estramustine phosphate sodium [USAN:BAN:JAN]|Estradiol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate), disodium salt|ESTRAMUSTINE SODIUM PHOSPHATE MONOHYDRATE|ESTRAMUSTINE PHOSPHATE SODIUM ANHYDROUS|Estramustine phosphate disodium|disodium (17beta)-3-((bis(2-chloroethyl)carbamoyl)oxy)estra-1(10),2,4-trien-17-yl phosphate|ESTRA-1,3,5(10)-TRIENE-3,17-DIOL (17.BETA.)-, 3-(BIS(2-CHLOROETHYL)CARBAMATE) 17-(DIHYDROGEN PHOSPHATE), DISODIUM SALT|Emcyt|CINNAMIC ACID, .ALPHA.-ACETYL-, ETHYL ESTER, (E)-|Estramustinephosphatesodium|Ro-218837-001|Estramustine 17-(dihydrogenphosphate) disodium salt anhydrous|ESTRAMUSTINE SODIUM PHOSPHATE [MART.]|Estramustine phosphate sodium (USAN)|Phosphate Sodium, Estramustine|Ro 21-8837/001|Emcyt (TN)|ESTRAMUSTINE PHOSPHATE SODIUM [WHO-DD]|Ro-21-8837/001|ESTRAMUSTINE PHOSPHATE SODIUM ANHYHDROUS|sodium (8R,9S,13S,14S,17S)-3-(bis(2-chloroethyl)carbamoyloxy)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl phosphate

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

概要

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.

仕様

同義語

Estramustine 17-(Dihydrogenphosphate) Disodium Salt | Leo-299 | Estramustine phosphate sodium hydrate | disodium (17beta)-3-{[bis(2-chloroethyl)carbamoyl]oxy}estra-1(10),2,4-trien-17-yl phosphate | Estramustine sodium phosphate | ESTRAMUSTINE SODIUM PHOSPHATE [JAN] | ESTRAMUSTINE 17-(DIHYDROGENPHOSPHATE) DISODIUM SALT ANHYDROUS [MI] | Est もっと見る

仕様と純度

≥95%

生化学的・生理学的メカニズム

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.

保管条件

Protected from light,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

MODULATOR

作用メカニズム

Estrogen receptor beta modulator

注

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

純度

≥95%

名前と識別子

パブケム・シド

528776371

カノニカル・スマイル

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

異性体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

分子量

564.35

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: 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
• 説明: 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

関連ターゲット（非人間）

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in water to 75 mM
• 感度: light & moisture sensitive
• 分子量: 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