Nilotinib hydrochloride - ≥99% , CAS No.923288-95-3

CAS: 923288-95-3 Cat. No.: N413245 Formula: C₂₈H₂₂F₃N₇O•(HCl) Peso molecolare: 565.98 Numero EC: 810-280-3

GRADE & PURITY ≥99%

Synonyms

CCG-270077 | DTXSID60238968 | Q27281888 | 4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamidehydrochloride | 4-methyl-N-[3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-phenyl]-3-(4-pyridin-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Information

Nilotinib hydrochloride Nilotinib hydrochloride (AMN-107) is the hydrochloride salt form of nilotinib, an orally bioavailable Bcr-Abl tyrosine kinase inhibitor with antineoplastic activity.

Targets

Bcr-Abl (Murine myeloid progenitor cells) <30 nM

Specifications

Sinonimi

CCG-270077 | DTXSID60238968 | Q27281888 | 4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamidehydrochloride | 4-methyl-N-[3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-phenyl]-3-(4-pyridin-

Specifiche e purezza

≥99%

Meccanismi biochimici e fisiologici

Nilotinib hydrochloride (AMN-107) is the hydrochloride salt form of nilotinib, an orally bioavailable Bcr-Abl tyrosine kinase inhibitor with antineoplastic activity.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥99%

Nomi e identificatori

• Pubchem Sid: 504768004
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768004
• Sorrisi canonici: CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.Cl
• IUPAC Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrochloride
• InChIKey: VTGGYCCJUPYZSX-UHFFFAOYSA-N
• INCHI: 1S/C28H22F3N7O.ClH/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1H
• Isomeri SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.Cl
• Peso molecolare: 565.98
• Reaxy-Rn: 11337454
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11337454&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Pyridinylpyrimidines Phenylimidazoles Trifluoromethylbenzenes Aminobenzoic acids and derivatives p-Toluamides Benzamides Aniline and substituted anilines Benzoyl derivatives Aminopyrimidines and derivatives Pyridines and derivatives N-substituted imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Secondary amines Hydrochlorides Hydrocarbon derivatives Organofluorides Organooxygen compounds Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Pyridinylpyrimidine - 1-phenylimidazole - Aminobenzoic acid or derivatives - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - P-toluamide - Toluamide - Aniline or substituted anilines - Benzoyl - Aminopyrimidine - Toluene - N-substituted imidazole - Pyridine - Pyrimidine - Heteroaromatic compound - Azole - Imidazole - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Secondary amine - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Hydrochloride - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 100 mg/mL (176.68 mM); Ethanol: 2 mg/mL (3.53 mM); Water: Insoluble
• Peso molecolare: 566.000 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 565.16 Da
• Monoisotopic Mass: 565.16 Da
• Topological Polar Surface Area: 97.600 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 817.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

Riferimenti

1. Yutao Lou, Mengting Cheng, Qin Cao, Kening Li, Hui Qin, Meihua Bao, Yuan Zhang, Sisi Lin, Yiwen Zhang.  (2023)  Simultaneous quantification of mirabegron and vibegron in human plasma by HPLC-MS/MS and its application in the clinical determination in patients with tumors associated with overactive bladder.  JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,      [PMID:38198885] [10.1016/j.jpba.2023.115937]

2. Yutao Lou, Zhiyong Sun, Yitao Chai, Hui Qin, Qing Hu, Yujia Liu, Xiaowei Zheng, Ying Hu, Meihua Bao, Jinping Gu, Yiwen Zhang.  (2023)  Simultaneous quantification of donafenib, sorafenib, and their N-oxide metabolites in rat plasma using a HPLC-MS/MS method.  JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,      [PMID:37717473] [10.1016/j.jchromb.2023.123871]

3. Fangjun Chen, Wenda Chen, Zhenxin Wang, Yingfei Peng, Beili Wang, Baishen Pan, Wei Guo.  (2023)  Development and clinical application of a liquid chromatography-tandem mass spectrometry-based assay to quantify eight tyrosine kinase inhibitors in human plasma.  Journal of Mass Spectrometry and Advances in the Clinical Lab,      [PMID:37234251] [10.1016/j.jmsacl.2023.05.001]

4. Yutao Lou, Hui Qin, Qing Hu, Yitao Chai, Hongying Zhou, Mengting Chen, Qiyue Wang, Ping Huang, Jinping Gu, Yiwen Zhang.  (2022)  Development and validation of a novel LC-MS/MS method for simultaneous quantitative determination of tyrosine kinase inhibitors in human plasma.  JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,      [PMID:35932695] [10.1016/j.jchromb.2022.123394]

5. Wei Jingyao, Liu Ruijuan, Zhang Jiali, Liu Shuaibing, Yan Dan, Wen Xueqian, Tian Xin.  (2021)  Baicalin Enhanced Oral Bioavailability of Sorafenib in Rats by Inducing Intestine Absorption.  Frontiers in Pharmacology,      [PMID:34819863] [10.3389/fphar.2021.761763]

6. Zhao-Yang Wang, Hai-Long Wu, Yue-Yue Chang, Tong Wang, Wei Chen, Gao-Yan Tong, Ru-Qin Yu.  (2021)  Simultaneous determination of nine tyrosine kinase inhibitors in three complex biological matrices by using high-performance liquid chromatography–diode array detection combined with a second-order calibration method.  JOURNAL OF SEPARATION SCIENCE,  44  (21): (3914-3923).  [PMID:34463059] [10.1002/jssc.202100293]

7. Hui Lv, Juanjuan Wang, Mingying Wang, Li Shen, Ling Xiao, Taijie Chen, Tingzhe Sun, Wenjuan Li, Liangliang Zhu, Xiaoke Zhang.  (2021)  Potent inhibition of tributyltin (TBT) and triphenyltin (TPT) against multiple UDP-glucuronosyltransferases (UGT): A new potential mechanism underlying endocrine disrupting actions.  FOOD AND CHEMICAL TOXICOLOGY,      [PMID:33549631] [10.1016/j.fct.2021.112039]

8. Zhenzhen Ying, Jingyao Wei, Ruijuan Liu, Fang Zhao, Yifang Yu, Xin Tian.  (2020)  An UPLC-MS/MS Method for Determination of Osimertinib in Rat Plasma: Application to Investigating the Effect of Ginsenoside Rg3 on the Pharmacokinetics of Osimertinib.  International Journal of Analytical Chemistry,      [PMID:33456471] [10.1155/2020/8814214]

9. Yue-Yue Chang, Hai-Long Wu, Huan Fang, Tong Wang, Yang-Zi Ouyang, Xiao-Dong Sun, Gao-Yan Tong, Yu-Jie Ding, Ru-Qin Yu.  (2020)  Comparison of three chemometric methods for processing HPLC-DAD data with time shifts: Simultaneous determination of ten molecular targeted anti-tumor drugs in different biological samples.  TALANTA,      [PMID:33379025] [10.1016/j.talanta.2020.121798]

10. Ling Xiao, Dehui Chi, Guiju Sheng, Wenjuan Li, Penghui Lin, Sicheng Liang, Liangliang Zhu, Peipei Dong.  (2020)  Inhibitory effects of UDP-glucuronosyltransferase (UGT) typical ligands against E. coli beta-glucuronidase (GUS).  RSC Advances,  10  (39): (22966-22971).  [PMID:35520305] [10.1039/D0RA02311F]

11. Xiaofei Zhang, Mengyuan Lv, Yuyang Wang, Nan Zhang, Di Chen.  (2025)  Inner-wall biochar-coated pipette tip microextraction for rapid and sustainable determination of tyrosine kinase inhibitors in plasma.  RSC Advances,  15  (40): (33536-33548).  [PMID:40959299] [10.1039/D5RA05405B]