Basic information
- 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- Molecular formula
- C24H23ClFN5O2
- Average molar mass
- 467.9 g/mol
- Monoisotopic mass
- 467.1524308
Names & identifiers
- Preferred name
- Pelitinib
- IUPAC
- (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
- English name
- PELITINIB
- Molecular formula
- C24H23ClFN5O2
- Molecular weight
- 467.92
Names & synonyms
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)-
Show more names
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
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 90.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 729
Physicochemical properties
- Melting point
- 173 · 173-178°C
- Boiling point
- 655.5 · 655.5±55.0 °C(Predicted)
- Density
- 1.34 · 1.34
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- solubility
- 5 mg/mL, · DMSO: soluble5mg/mL, clear (warmed)
- pka
- 12.23 · 12.23±0.43(Predicted)
- form
- powder
- color
- 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
- NCI Dictionary of Cancer Terms
- pelitinib
- FDA UNII
- 5 DWL380Z6 · X5DWL380Z6
- NCI Drug Dictionary
- pelitinib
- UNSPSC Code
- 51111800 · 51111800
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 6 · GHS06
Safety & regulation
GHS classification
GHS Classification
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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 2933.59.8000
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P301+P310
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Substances that inhibit or prevent the proliferation of NEOPLASMS.
Agents that inhibit PROTEIN KINASES.
Applications
DescriptionPelitinib 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).
UsesPelitinib is a 3-cyanoquinoline pan-ErbB tyrosine kinase inhibitor with potential antineoplastic activity.
UsesAn EGFR inhibitor
UsesLabelled Pelitinib (P218702). A tyrosine kinase inhibitor; it is used to prepare formulation for treating primary or secondary cancer.
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
上海波以尔化工有限公司[email protected]
Related reactions
4 records
Compound notes
Loading…