무수닐로티닙염산염

Nilotinib Hydrochloride Anhydrous

HCID 16006490

기본 정보

CAS
923288-95-3
표준 SMILES
Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cl
InChIKey
VTGGYCCJUPYZSX-UHFFFAOYSA-N
분자식
C28H23ClF3N7O
평균 분자량
566 g/mol
단동위원소 질량
565.1604707

개요

Nilotinib Hydrochloride Anhydrous is the hydrochloride salt of nilotinib, an orally bioavailable aminopyrimidine-derivative Bcr-Abl tyrosine kinase inhibitor with antineoplastic activity. Designed to overcome imatinib resistance, nilotinib binds to and stabilizes the inactive conformation of the kinase domain of the Abl protein of the Bcr-Abl fusion protein, resulting in the inhibition of the Bcr-Abl-mediated proliferation of Philadelphia chromosome-positive (Ph+) chronic myeloid leukemia (CML) cells. This agent also inhibits the receptor tyrosine kinases platelet-derived growth factor receptor (PDGF-R) and c-kit, a receptor tyrosine kinase mutated and constitutively activated in most gastrointestinal stromal tumors (GISTs). With a binding mode that is energetically more favorable than that of imatinib, nilotinib has been shown to have an approximately 20-fold increased potency in kinase and proliferation assays compared to imatinib.

이름 및 식별자

우선 이름
Nilotinib Hydrochloride Anhydrous
IUPAC
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrochloride
현지명
무수닐로티닙염산염
영어명
Nilotinib hydrochloride anhydrous
분자식
C28H23ClF3N7O
분자량
565.99

이름 및 동의어

Nilotinib hydrochloride923288-95-3Nilotinib hydrochloride anhydrousK37N7BYX3XDTXSID60238968Benzamide, 4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-, hydrochloride (1:1)Benzamide, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-, hydrochloride (1:1)RefChem:58969DTXCID10161459Nilotinib HCl4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamide hydrochlorideNilotinib (hydrochloride)
이름 더 보기
무수닐로티닙염산염Nilotinib HCINilotinib hydrochloride anhydrouNilotinib hydrochloride, 10 mM in DMSONilotinib hydrochloride anhydrous USP/EP/BP4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}benzamide hydrochloride (1:1)
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrochlorideNilotinib (as hydrochloride)UNII-K37N7BYX3XAMN-107 HClAMN 107 hydrochlorideC28H23ClF3N7OSCHEMBL434496orb1704814

데이터베이스 식별자

CAS
923288-95-3
PubChem CID
16006490
DTXSID
DTXSID60238968
UNII
K37N7BYX3X
EC Number
810-280-3

물성

구조 계산 물성

극성 표면적
97.6 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
9
회전 가능 결합 수
6
무거운 원자 수
40

실험 및 물리화학적 성질

Human Drugs · 2건

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

물리화학적 성질

저장 조건
-20 °C · Store at -20°C
용해도
100 mg/mL · DMSO: 100 mg/mL (176.68 mM);Ethanol: 2 mg/mL (3.53 mM)
수용성
Water: Insoluble
InChIKey
VTGGYCCJUPYZSX-UHFFFAOYSA-N
SMILES
C(NC1=CC(C(F)(F)F)=CC(N2C=C(C)N=C2)=C1)(=O)C1=CC=C(C)C(NC2=NC=CC(C3=CC=CN=C3)=N2)=C1.Cl

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P203, P260, P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

독성 정보

Drug Induced Liver Injury · 6건

Drug Induced Liver Injury Rank (DILIrank 2.0)

Nilotinib hydrochloride

vMost-DILI-concern

4

Warnings & precautions

DOI:10.1016/j.drudis.2016.02.015

안전 데이터

신호 어
Danger
유해·위험 문구
암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationProtein kinase inhibitors that inhibit TYROSINE PROTEIN KINASES.

응용 분야

용도Nilotinib Hydrochloride might be useful in treatment of chronic myelogenous leukemia. It is a COVID19-related research product.

공급사56 곳

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
苏州朗恩生物科技有限公司13921996628 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
江西瑞威尔生物科技有限公司400-880-2824 18107960669 · [email protected]

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53건

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