CAS 364782-34-3 Cinacalcet Hydrochloride (HCID 156418)

基本情報

CAS: 364782-34-3
標準SMILES: C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl
InChIKey: QANQWUQOEJZMLL-PKLMIRHRSA-N
分子式: C22H23ClF3N
平均分子量: 393.9 g/mol
単同位体質量: 393.14711208

概要

Cinacalcet hydrochloride is a hydrochloride derived from equimolar amounts of cinacalcet and hydrogen chloride. It has a role as a calcimimetic and a P450 inhibitor. It is functionally related to a cinacalcet.

名称と識別子

優先名称: Cinacalcet Hydrochloride
IUPAC: N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
現地名: シナカルセット塩酸塩
英語名: Cinacalcet hydrochloride
分子式: C22H23ClF3N
分子量: 393.88

名称と別名

Cinacalcet hydrochloride364782-34-3Cinacalcet HClMimparaAMG073 HClDTXSID3046792AMG-073 HCLAMG073 hydrochloride1K860WSG25DTXCID1026792CHEBI:483911-Naphthalenemethanamine, a-methyl-N-(3-(3-(trifluoromethyl)phenyl)propyl)-,(aR)-, Hydrochloride

名称をさらに表示

シナカルセット塩酸塩シナカルセト塩酸塩シナカルセト塩酸塩 (JAN)塩酸シナカルセトN-[(1R)-1-(1-ナフチル)エチル]-3-(3-トリフルオロメチルフェニル)-1-プロパンアミン・塩酸塩塩酸シナカルセットレグパラセンシパールシナカルセト・塩酸塩N-((1R)-1-(1-Naphthyl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine hydrochlorideCS-502calcimimeticsCinacalcet HCl D3Cinacalcet R-isomerCinacalcet HCl,AMG073

RefChem:57402620-490-5Sensipar(R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine hydrochlorideRegparaCinacalcet hydrochloride [USAN]MFCD08067750CNC-HCl

物性

構造計算による物性

極性表面積: 12 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 6
重原子数: 27
形式電荷: 0
複雑度: 422

実験および物理化学的性質

Human Drugs · 5 件

Breast Feeding; Lactation; Milk, Human; Calcium-Regulating Hormones and Agents; Calcimimetic Agents

FDA approved drugs -> Active ingredient

EMA approved medicines: Human medicine

FDA approved drugs -> Active ingredient

物理化学的性質

融点: 175 · 175-177°C
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: 2 O; · insoluble in H2O; ≥17.85 mg/mL in DMSO; ≥56 mg/mL in EtOH
外見: solid
色: White to off-white
主な用途: 医薬品（低分子化合物）
InChI: InChI=1/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/s3
InChIKey: QANQWUQOEJZMLL-LSQUZMQTNA-N
SMILES: C12C=CC=CC1=CC=CC=2[C@@H](C)NCCCC1=CC=CC(C(F)(F)F)=C1.Cl |&1:10,r|
CAS データベース: 364782 · 364782-34-3(CAS DataBase Reference)

化学的性質

Off-White to Tan Solid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 9.1% (1 of 11) of reports.

Danger

H302 (45.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 11 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (45.5%)

毒性情報

Drug Induced Liver Injury · 6 件

Drug Induced Liver Injury Rank (DILIrank 2.0)

Cinacalcet hydrochloride

vNo-DILI-concern

No match

DOI:10.1016/j.drudis.2016.02.015

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

安全データ

wgk: WGK 3
hs_code: 29214990
safety_code: 24/25
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 4Eye Dam. 1Skin Corr. 1ASkin Sens. 1BSTOT RE 2
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

薬理情報

FDA Pharmacological Classification · 2 件

CINACALCET HYDROCHLORIDE

Calcium-sensing Receptor Agonist [EPC]; Increased Calcium-sensing Receptor Sensitivity [MoA]

MeSH Pharmacological Classification · 2 件

Hormones and molecules with calcium-regulating hormone-like actions that modulate OSTEOLYSIS and other extra-skeletal activities to maintain calcium homeostasis.

Small organic molecules that act as allosteric activators of the calcium sensing receptor (CaSR) in the PARATHYROID GLANDS and other tissues. They lower the threshold for CaSR activation by extracellular calcium ions and diminish PARATHYROID HORMONE (PTH) release from parathyroid cells.