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Lapatinib ditosylate monohydrate - 10mM in DMSO, high purity , CAS No.388082-78-8, Epidermal growth factor receptor erbB1 inhibitor
Basic Description
Synonyms
388082-78-8 | Lapatinib ditosylate hydrate | Tykerb | Lapatinib Ditosylate | LAPATINIB DITOSYLATE MONOHYDRATE | Tyverb | Tycerb | lapatinib tosilate | GW572016F | Lapatinib tosilate hydrate | Lapatinib Ditosylate [USAN] | GW-572016F | Lapatinib ditoluenesulfonate monohydrate | UNI
Specifications & Purity
10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Action Type
INHIBITOR
Mechanism of action
Epidermal growth factor receptor erbB1 inhibitor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
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
Description
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
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
INCHI
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
InChIKey
XNRVGTHNYCNCFF-UHFFFAOYSA-N
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
Isomeric 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
Alternate CAS
388082-78-8
PubChem CID
11557040
MeSH Entry Terms
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
Molecular Weight
943.49
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
943.500 g/mol
XLogP3
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
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