Pelitinib

HCID 6445562

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Grundinformationen

CAS: 257933-82-7
Standard-SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Summenformel: C24H23ClFN5O2
Durchschnittliche Molmasse: 467,9 g/mol
Monoisotopische Masse: 467,1524308

Namen und Bezeichner

Bevorzugter Name: Pelitinib
IUPAC: (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
Englischer Name: PELITINIB
Summenformel: C24H23ClFN5O2
Molmasse: 467.92

Namen und Synonyme

Pelitinib257933-82-7EKB-569EKB 569WAY-EKB 569WAY-EKB-569X5DWL380Z6EKI 569(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamideCHEBI:38927NSC7297422-Butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-, (2E)-

Weitere Namen anzeigen

Pelitinib(EKB-569)WAY172569WAY 172569WAY-172569Pelitinib, >=98%EKB-569 PelitinibPeritinib/Belitinib257933-82-7 PELITINIB

(2E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamideDTXSID90870294pelitinibum(E)-N-(4-((3-chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-dimethylaminobut-2-enamide(E)-N-[4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-dimethylaminobut-2-enamide2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-, (2E)-RefChem:859187DTXCID501509478

Datenbank-Bezeichner

CAS: 257933-82-7
PubChem CID: 6445562
ChEMBL: CHEMBL607707
ChEBI: CHEBI:38927
UNII: X5DWL380Z6
EC Number: 803-625-4
Nikkaji: J3.342.792A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,5
Polarare Oberfläche (TPSA): 90,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 8
Schwere Atome: 33
Formalladung: 0
Komplexität: 729

Physikochemische Eigenschaften

Schmelzpunkt: 173 · 173-178°C
Siedepunkt: 655.5 · 655.5±55.0 °C(Predicted)
Dichte: 1.34 · 1.34
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: 5 mg/mL, · DMSO: soluble5mg/mL, clear (warmed)
pka: 12.23 · 12.23±0.43(Predicted)
Aggregatzustand: powder
Farbe: white to beige
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
SMILES: Fc1c(cc(cc1)Nc2c3c(ncc2C#N)cc(c(c3)NC(=O)\C=C\CN(C)C)OCC)Cl

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933.59.8000
risk_code: 25
hazard_code: T
safety_code: 45
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 2 Einträge

Substances that inhibit or prevent the proliferation of NEOPLASMS.

Agents that inhibit PROTEIN KINASES.

Anwendungen · 2 Einträge

BeschreibungPelitinib is a cyanoquinoline that irreversibly inhibits the EGFR receptor tyrosine kinase (IC50 = 39 nM). It inhibits HER2 with a much weaker potency (IC50 = 1.2 μM). By disrupting Akt and MAPK pathways, pelitinib can induce apoptosis and suppress the growth of tumor cell lines, displaying particularly strong efficacy against hepatocellular carcinoma cells (IC50s = ~2 μM).

VerwendenLabelled Pelitinib (P218702). A tyrosine kinase inhibitor; it is used to prepare formulation for treating primary or secondary cancer.