Pyrotinib dimaleate - ≥98% , CAS No.1397922-61-0

CAS: 1397922-61-0 Cat. No.: P414222 Fórmula: C₄₀H₃₉ClN₆O₁₁ Peso molecular: 815.22 PubChem CID: 72710866

GRADE & PURITY ≥98%

Synonyms

(E)-N-[4-[[3-chloro-4-(2-pyridylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolyl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide dimaleate | UNII-85KUE857XM | Pyrotinib Maleate | SCHEMBL19512296 | Pyrotinib dimaleate | 2-Propenamide, N-(4-((3-chloro-4-(2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Pyrotinib dimaleate is a potent and selective dual inhibitor of EGFR/HER2 with IC50s of 13 and 38 nM, respectively.

Information

Pyrotinib (SHR-1258, BLTN, Pyrroltinib) dimaleate is a potent and selective irreversible dual tyrosine kinase inhibitor ofEGFRandHER2with IC50 of 0.013 μM and 0.038 μM, respectively.

Targets

EGFR (Cell-free assay); HER2 (Cell-free assay) 0.013 μM; 0.038 μM

In vitro

Pyrotinib (SHR1258), as an EGFR/HER2 dual tyrosine kinase inhibitor, shows excellent in vitro potency, selectivity, and favorable PK profiles.

In vivo

Pyrotinib (SHR1258) displays robust anti-tumor effects on HER2-overexpressing xenograft models and sufficiently safety windows in animals as well as favorable pharmacokinetic properties in human.

Cell Research(from reference)

Cell lines：A431, SK-BR-3, NCI-N87 

Concentrations：6-7 concentrations (not specific) 

Incubation Time：72 h 

Specifications

Sinónimos

(E)-N-[4-[[3-chloro-4-(2-pyridylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolyl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide dimaleate | UNII-85KUE857XM | Pyrotinib Maleate | SCHEMBL19512296 | Pyrotinib dimaleate | 2-Propenamide, N-(4-((3-chloro-4-(2

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Pyrotinib (SHR-1258, BLTN, Pyrroltinib) dimaleate is a potent and selective irreversible dual tyrosine kinase inhibitor of EGFR and HER2 with IC50 of 0.013 μM and 0.038 μM, respectively.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 528776575
• Sorrisos canónicos: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CC5CCCN5C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O
• IUPAC Name: (Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
• InChIKey: KLHFGQSCVQPTIN-XUZAKNADSA-N
• INCHI: 1S/C32H31ClN6O3.2C4H4O4/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23;2*5-3(6)1-2-4(7)8/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40);2*1-2H,(H,5,6)(H,7,8)/b12-10+;2*2-1-/t24-;;/m1../s1
• SMILES isoméricas: CCOC1=C(C=C2C(=C(C=NC2=C1)C#N)NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)NC(=O)/C=C/[C@@H]5N(CCC5)C.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O
• PubChem CID: 72710866
• Peso molecular: 815.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Aminophenyl ethers Phenoxy compounds N-arylamides Aniline and substituted anilines Alkyl aryl ethers Aminopyridines and derivatives Chlorobenzenes Unsaturated fatty acids Primary aromatic amines N-alkylpyrrolidines Dicarboxylic acids and derivatives Aryl chlorides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Nitriles Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Carbonyl compounds
• Molecular Framework: Not available
• Substituents: 4-aminoquinoline - Aminophenyl ether - Phenoxy compound - Phenol ether - N-arylamide - Aniline or substituted anilines - Alkyl aryl ether - Aminopyridine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Primary aromatic amine - Pyridine - Unsaturated fatty acid - N-alkylpyrrolidine - Benzenoid - Fatty acid - Fatty acyl - Pyrrolidine - Heteroaromatic compound - Carboxamide group - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Nitrile - Carbonitrile - Ether - Secondary amine - Carboxylic acid - Organic nitrogen compound - Cyanide - Organic oxygen compound - Organic oxide - Organohalogen compound - Organochloride - Amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• 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

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 100 mg/mL (122.66 mM); Water: 50 mg/mL (61.33 mM); Ethanol: 40 mg/mL (49.06 mM)
• Sensibilidade: Moisture sensitive
• Peso molecular: 815.200 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 14
• Exact Mass: 814.237 Da
• Monoisotopic Mass: 814.237 Da
• Topological Polar Surface Area: 262.000 Ų
• Heavy Atom Count: 58
• Formal Charge: 0
• Complexity: 1080.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 3

XLogP3