Nilotinib Hydrochloride Anhydrous

HCID 16006490

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 923288-95-3
Standard-SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cl
InChIKey: VTGGYCCJUPYZSX-UHFFFAOYSA-N
Summenformel: C28H23ClF3N7O
Durchschnittliche Molmasse: 566 g/mol
Monoisotopische Masse: 565,1604707

Überblick

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.

Namen und Bezeichner

Bevorzugter Name: 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
Englischer Name: Nilotinib hydrochloride anhydrous
Summenformel: C28H23ClF3N7O
Molmasse: 565.99

Namen und Synonyme

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)

Weitere Namen anzeigen

Nilotinib 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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 97,6 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 9
Frei drehbare Bindungen: 6
Schwere Atome: 40
Formalladung: 0
Komplexität: 817

Experimentelle und physikochemische Eigenschaften

Human Drugs · 2 Einträge

FDA approved drugs -> Active ingredient

Physikochemische Eigenschaften

storage temp.: -20 °C · Store at -20°C
Löslichkeit: 100 mg/mL · DMSO: 100 mg/mL (176.68 mM);Ethanol: 2 mg/mL (3.53 mM)
Wasserlöslichkeit: 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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.