기본 정보
- CAS
89778-27-8- 표준 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- 분자식
- C32H36ClNO8
- 평균 분자량
- 598.1 g/mol
- 단동위원소 질량
- 597.21294479
개요
Toremifene citrate is a stilbenoid. It has a role as an anticoronaviral agent.
이름 및 식별자
- 우선 이름
- Toremifene Citrate
- IUPAC
- 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
- 현지명
- 토레미펜구연산염
- 영어명
- Toremifene citrate
- 분자식
- C26H28ClNO.C6H8O7
- 분자량
- 598.08
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
89778-27-8- PubChem CID
- 3005572
- DTXSID
DTXSID2021367- ChEMBL
CHEMBL1200675- ChEBI
CHEBI:9636- UNII
- 2498Y783QT
- EC Number
- 663-344-6
물성
구조 계산 물성
- 극성 표면적
- 145 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 710
실험 및 물리화학적 성질
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
물리화학적 성질
- 녹는점
- 160 · 160-162°C
- 끓는 점
- 146 · 146-148C
- 밀도
- 1 · 1,045g/cm
- 굴절률
- 1 · 1,416-1,418
- 저장 조건
- 2 · 2-8°C
- 용해도
- 10 mg/mL · DMSO: >10mg/mL
- 물리적 상태
- 가루
- 색상
- 흰색에서 황백색까지
- Merck
- 14 · 14,9550
- 안정성
- 감광성
- InChIKey
- IWEQQRMGNVVKQW-OQKDUQJOSA-N
- SMILES
- OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOc1ccc(cc1)C(=C(\CCCl)c2ccccc2)\c3ccccc3
화학적 성질
White-to-Off-White Solid
안전 및 규제
GHS 분류
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.
유해성 정보
독성 정보
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
안전 데이터
- wgk
- 3
- rtecs
- KH2156700
- ridadr
- UN 3077 9 / PGIII
- risk_code
- 36/37/38-50/53-41-22
- hazard_code
- Xi,N,Xn
- safety_code
- 26-37/39-61-60-39
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
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.
응용 분야
개요Toremifene (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.
용도Toremifene 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
일반 설명Toremifene, 2-[4-[(1Z)-4-chloro-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethylethanamine(Fareston), differs structurally fromtamoxifen only by having a chloroethyl group (rather than anethyl group) attached to the triphenylethylene structure. Asmight be expected, the pharmacological actions of toremifeneand tamoxifen are quite similar. Toremifene is also a SERM,with estrogen antagonist action in breast tissue but agonist actionin the endometrium, on bone tissue, and on serum lipidprofiles. Recent clinical data indicate that the incidence ofendometrial cancer is lower with toremifene use than with tamoxifen. Toremifene is used in the treatment of metastaticbreast cancer in postmenopausal women.
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