Grundinformationen
- Standard-SMILES
CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O- InChIKey
IWEQQRMGNVVKQW-OQKDUQJOSA-N- Summenformel
- C32H36ClNO8
- Durchschnittliche Molmasse
- 598,1 g/mol
- Monoisotopische Masse
- 597,21294479
Überblick
Toremifene citrate is a stilbenoid. It has a role as an anticoronaviral agent.
Namen und Bezeichner
- Bevorzugter Name
- Toremifene Citrate
- IUPAC
- 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
- Englischer Name
- Toremifene citrate
- Summenformel
- C26H28ClNO.C6H8O7
- Molmasse
- 598.08
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
89778-27-8- PubChem CID
- 3005572
- DTXSID
DTXSID2021367- ChEMBL
CHEMBL1200675- ChEBI
CHEBI:9636- UNII
- 2498Y783QT
- EC Number
- 663-344-6
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 145 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 14
- Schwere Atome
- 42
- Formalladung
- 0
- Komplexität
- 710
Experimentelle und physikochemische Eigenschaften
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Physikochemische Eigenschaften
- Schmelzpunkt
- 160 · 160-162°C
- Siedepunkt
- 146 · 146-148C
- Dichte
- 1 · 1,045g/cm
- Brechungsindex
- 1 · 1,416-1,418
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 10 mg/mL · DMSO: >10mg/mL
- Aggregatzustand
- powder
- Farbe
- white to off-white
- Merck
- 14 · 14,9550
- Stabilität
- Light Sensitive
- InChIKey
- IWEQQRMGNVVKQW-OQKDUQJOSA-N
- SMILES
- OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOc1ccc(cc1)C(=C(\CCCl)c2ccccc2)\c3ccccc3
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Toxikologische Informationen
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Toremifene citrate
Ambiguous-DILI-concern
3
Warnings & precautions
DOI:10.1016/j.drudis.2016.02.015
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- RTECS-Nr.
- KH2156700
- risk_code
- 36/37/38-50/53-41-22
- hazard_code
- Xi,N,Xn
- safety_code
- 26-37/39-61-60-39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1
Chemie und Industrie
Pharmakologische Informationen
FDA Pharmacological Classification
TOREMIFENE CITRATE
Selective Estrogen Receptor Modulators [MoA]; Estrogen Agonist/Antagonist [EPC]
MeSH Pharmacological Classification
Antineoplastic agents that are used to treat hormone-sensitive tumors. Hormone-sensitive tumors may be hormone-dependent, hormone-responsive, or both. A hormone-dependent tumor regresses on removal of the hormonal stimulus, by surgery or pharmacological block. Hormone-responsive tumors may regress when pharmacologic amounts of hormones are administered regardless of whether previous signs of hormone sensitivity were observed. The major hormone-responsive cancers include carcinomas of the breast, prostate, and endometrium; lymphomas; and certain leukemias. (From AMA Drug Evaluations Annual 1994, p2079)
A structurally diverse group of compounds distinguished from ESTROGENS by their ability to bind and activate ESTROGEN RECEPTORS but act as either an agonist or antagonist depending on the tissue type and hormonal milieu. They are classified as either first generation because they demonstrate estrogen agonist properties in the ENDOMETRIUM or second generation based on their patterns of tissue specificity. (Horm Res 1997;48:155-63)
Agents that inhibit BONE RESORPTION and/or favor BONE MINERALIZATION and BONE REGENERATION. They are used to heal BONE FRACTURES and to treat METABOLIC BONE DISEASES such as OSTEOPOROSIS.
Anwendungen
BeschreibungToremifene (citrate) is an orally bioavailable selective estrogen receptor modulator (SERM) that evokes tissue-dependent effects similar to that of tamoxifen . It has been shown to block estrogen-stimulated growth of MCF-7 breast cancer cells grown in tissue culture, to inhibit ovariectomy-induced bone loss in rats, and to stimulate endometrial growth similar to that of tamoxifen.
VerwendenToremifene citrate salt has been used:in cell-based ELISAas a positive control to detect its antiviral activity against Ebola virus (EBOV)to treat MCF7 and T47D breast cancer cell lines
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