Nilotinib Hydrochloride Monohydrate

HCID 16757572

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Grundinformationen

CAS: 923288-90-8
Standard-SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cl.O
InChIKey: YCBPQSYLYYBPDW-UHFFFAOYSA-N
Summenformel: C28H25ClF3N7O2
Durchschnittliche Molmasse: 584 g/mol
Monoisotopische Masse: 583,17103538

Überblick

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).

Namen und Bezeichner

Bevorzugter Name: 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
Englischer Name: Nilotinib Hydrochloride Monohydrate
Summenformel: C28H25ClF3N7O2
Molmasse: 583.9920096

Namen und Synonyme

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]

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 98,6 Å²
H-Brücken-Donoren: 4
H-Brücken-Akzeptoren: 10
Frei drehbare Bindungen: 6
Schwere Atome: 41
Formalladung: 0
Komplexität: 817

Physikochemische Eigenschaften

Schmelzpunkt: 198 · 198-201°C
storage temp.: -20 °C · -20°C Freezer
Löslichkeit: Aqueous Acid (Slightly), DMSO (Slightly), Ethanol (Slightly, Heated)
Aggregatzustand: Solid
Farbe: Off-White to Pale Beige
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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (75%)

Sicherheitsdaten

wgk: WGK 3
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Repr. 2

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological ClassificationProtein kinase inhibitors that inhibit TYROSINE PROTEIN KINASES.

Anwendungen

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

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Nilotinib

Anbieter100 Anbieter

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

Ergänzende Hinweise · 1 Eintrag

DefinitionNilotinib, 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.