Lapatinib ditosilato monoidrato - ≥98% , Epidermal growth factor receptor erbB1 inhibitor, CAS No.388082-78-8, Epidermal growth factor receptor erbB1 inhibitor

CAS: 388082-78-8 Cat. No.: L193141 Formula: C₄₃H₄₄ClFN₄O₁₁S₃ Peso molecolare: 943.49 Numero EC: 642-915-3 PubChem CID: 11557040

GRADE & PURITY ≥98%

Synonyms

GW 572016F | D04024 | N-(3-Cloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine bis(4-methylbenzenesulfonate) monohydrate | Tykerb | Tykerb (TN) | BS-12910 | Tyverb | N-(3-Chloro-4-((3-fluorobenz

Storage

Temperatura ambiente

Shipped In

Normale

Specifications

Sinonimi

GW 572016F | D04024 | N-(3-Cloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine bis(4-methylbenzenesulfonate) monohydrate | Tykerb | Tykerb (TN) | BS-12910 | Tyverb | N-(3-Chloro-4-((3-fluorobenz

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Temperatura ambiente

Spedito in

Normale

Tipo di azione

INHIBITOR

Meccanismo d'azione

Epidermal growth factor receptor erbB1 inhibitor

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488197588

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488197588

Sorrisi canonici

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl.O

IUPAC Name

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid;hydrate

InChIKey

XNRVGTHNYCNCFF-UHFFFAOYSA-N

INCHI

1S/C29H26ClFN4O4S.2C7H8O3S.H2O/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;2*1-6-2-4-7(5-3-6)11(8,9)10;/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*2-5H,1H3,(H,8,9,10);1H2

Isomeri SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl.O

CAS alternativo

388082-78-8

PubChem CID

11557040

Termini MeSH

GW 282974X;GW 572016;GW-282974X;GW-572016;GW282974X;GW572016;lapatinib;lapatinib ditosylate;N-(3-chloro-4-(((3-fluorobenzyl)oxy)phenyl)-6-(5-(((2-methylsulfonyl)ethyl)amino)methyl) -2-furyl)-4-quinazolinamine;Tykerb

Peso molecolare

943.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: p-Methylbenzenesulfonates Tosyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Aniline and substituted anilines Alkyl aryl ethers Aminopyrimidines and derivatives Aralkylamines Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Imidolactams Sulfones Organosulfonic acids Heteroaromatic compounds Furans Azacyclic compounds Oxacyclic compounds Dialkylamines Organic oxides Organochlorides Organofluorides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: P-methylbenzenesulfonate - Quinazolinamine - Tosyl compound - Benzenesulfonate - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Phenoxy compound - Aniline or substituted anilines - Phenol ether - Halobenzene - Aralkylamine - Toluene - Fluorobenzene - Chlorobenzene - Aminopyrimidine - Alkyl aryl ether - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Benzenoid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfone - Heteroaromatic compound - Furan - Secondary amine - Azacycle - Oxacycle - Secondary aliphatic amine - Ether - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organic oxide - Organopnictogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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

Obiettivi associati (umani)

ERBB2 Tclin Receptor tyrosine-protein kinase erbB-2 (6 Activities)

Discover Target: ERBB2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

EGFR Tclin Epidermal growth factor receptor (6 Activities)

Discover Target: EGFR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

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Homo sapiens (32628 Activities)

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BT-474 (2113 Activities)

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NCI-N87 (850 Activities)

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SK-OV-3 (52876 Activities)

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HN5 (111 Activities)

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Obiettivi associati (non umani)

Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 943.500 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 13
• Exact Mass: 942.184 Da
• Monoisotopic Mass: 942.184 Da
• Topological Polar Surface Area: 241.000 Ų
• Heavy Atom Count: 63
• Formal Charge: 0
• Complexity: 1100.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

XLogP3

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 388082-78-8, the molecular formula is C43H44ClFN4O11S3, and the molecular weight is 943.49 g/mol. InChIKey XNRVGTHNYCNCFF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.