CAS 923288-90-8 Nilotinib Hydrochloride Monohydrate (HCID 16757572)

概要

Nilotinib Hydrochloride Monohydrate is the monohydrate monohydrochloride form of nilotinib, an orally bioavailable aminopyrimidine-derivative Bcr-Abl tyrosine kinase inhibitor with antineoplastic activity. Designed to overcome imatinib resistance resulting from Bcr-Abl kinase mutations, upon administration, nilotinib binds to and stabilizes the inactive conformation of the kinase domain of the Abl portion of the Bcr-Abl fusion protein, resulting in the inhibition of the constitutive kinase activity of Bcr-Abl protein. This inhibits the Bcr-Abl-mediated proliferation of Philadelphia chromosome-positive (Ph+) chronic myeloid leukemia (CML) cells. Nilotinib also inhibits the receptor tyrosine kinases platelet-derived growth factor receptor (PDGF-R; PDGFR), mast/stem cell growth factor receptor Kit (c-Kit), and, to a lesser extent, colony-stimulating factor 1 receptor (CSF-1R; CSF1R), and discoidin domain-containing receptor 1 (DDR1).

名称と識別子

優先名称: Nilotinib Hydrochloride Monohydrate
IUPAC: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride
現地名: ニロチニブ塩酸塩水和物
英語名: Nilotinib Hydrochloride Monohydrate
分子式: C28H25ClF3N7O2
分子量: 583.9920096

名称と別名

923288-90-8Nilotinib hydrochloride monohydrateNilotinib monohydrochloride monohydrateNilotinib hydrochloride hydrate5JHU0N1R6KNilotinib hydrochloride hydrate [JAN]Nilotinib hydrochloride monohydrate [Orange Book]DTXSID00238967Nilotinib hydrochloride hydrate (JAN)NILOTINIB HYDROCHLORIDE MONOHYDRATE [MI]Benzamide, 4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-, hydrochloride, hydrate (1:1:1)NILOTINIB HYDROCHLORIDE MONOHYDRATE [EP MONOGRAPH]

名称をさらに表示

ニロチニブ塩酸塩水和物ニロチニブ塩酸塩水和物 (JAN)Nilotinib HClNilotinib HCl HydrateNilotinib monohydrateNilotinib hcl monohydrate4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}benzamide hydrochloride hydrateNILOTINIBTASIGNANilotinib HCl 98.5%AMN-107AMN107TASIGNA

NILOTINIB HYDROCHLORIDE MONOHYDRATE (EP MONOGRAPH)4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-benzamide, Monohydrochloride4-Methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamide monohydrochloride monohydrate4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-benzamide, Monohydrochloride4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide monohydrochloride monohydrateBenzamide, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-, hydrochloride, hydrate (1:1:1)RefChem:854151DTXCID50161458

データベース識別子

CAS: 923288-90-8
PubChem CID: 16757572
DTXSID: DTXSID00238967
ChEMBL: CHEMBL1201740
UNII: 5JHU0N1R6K
EC Number: 692-062-6

物性

構造計算による物性

極性表面積: 98.6 Å²
水素結合供与体数: 4
水素結合受容体数: 10
回転可能結合数: 6
重原子数: 41
形式電荷: 0
複雑度: 817

物理化学的性質

融点: 198 · 198-201°C
貯蔵温度: -20 °C · -20°C Freezer
溶解性: 水性酸（微量）、DMSO（微量）、エタノール（微量、加温）
外見: 個体
色: オフホワイトからペールベージュ
InChIKey: YCBPQSYLYYBPDW-UHFFFAOYSA-N
SMILES: N1(C=C(N=C1)C)C1C=C(C=C(C=1)NC(=O)C1C=CC(=C(NC2=NC=CC(C3=CC=CN=C3)=N2)C=1)C)C(F)(F)F.Cl.O

化学的性質 · 1 件

化学的特性Nilotinib hydrochloride monohydrate (NHM) lacks a chiral center, making it incapable of tautomerism. NHM is a chemical compound with the following name: 4-methyl-N-[3-(4-methyl-1H-imidazol1-yl)-5-(trifuoromethyl) phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl) amino] benzamide hydrochloride monohydrate. It is a white powder with a slight yellowish or greenish-yellowish shade. At 25 °C, the aqueous solubility of NHM markedly decreases with pH. Moreover, it is almost insoluble in bufer solutions with pH values higher than 4.5. NHM shows slight solubility in ethanol and methanol. Nilotinib Hydrochloride Monohydrate is the monohydrate monohydrochloride form of nilotinib, an orally bioavailable aminopyrimidine-derivative Bcr-Abl tyrosine kinase inhibitor with antineoplastic activity.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 12 reports by companies from 4 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 (75%)

安全データ

wgk: WGK 3
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Repr. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological ClassificationProtein kinase inhibitors that inhibit TYROSINE PROTEIN KINASES.

応用分野

使用Nilotinib Monohydrochloride Monohydrate might be useful in treatment of chronic myelogenous leukemia. It is a COVID19-related research product.

上流・下流製品情報

上流原料

ニロチニブ

サプライヤー100 社

湖北万得化工有限公司15377098680 15377098680 · [email protected]

成都彼样生物科技有限公司18108052721 · [email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

Shanghai Yingrui Biopharma Co.,Ltd21-33585366 · [email protected]

武汉灵灵九生物科技有限公司15623309010

補足説明 · 1 件

定義Nilotinib, also known as AMN107, is a tyrosine kinase inhibitor under investigation as a possible treatment for chronic myelogenous leukemia (CML). A Phase I clinical trial in 2006 showed that this drug was relatively safe and offered significant therapeutic benefits in cases of CML which were found to be resistant to treatment with imatinib (Gleevec), another tyrosine kinase inhibitor used as a first-line treatment for CML.