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
이름 더 보기
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
- 형식 전하
- 0
- 복잡도
- 817
실험 및 물리화학적 성질
Human Drugs
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
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
독성 정보
Drug Induced Liver Injury
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
응용 분야
용도Nilotinib Hydrochloride might be useful in treatment of chronic myelogenous leukemia. It is a COVID19-related research product.
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