LAPATINIB DITOSYLATE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII G873GX646R
Parent Compound: LAPATINIB

Structure

InChI Key XNRVGTHNYCNCFF-UHFFFAOYSA-N
Smiles CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.O
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H44ClFN4O11S3
Molecular Weight 943.49
AlogP 6.14
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 106.35
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 40.0

Pharmacology

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 3-140 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
15-20 10-140 - - -

Target Conservation

Protein: Epidermal growth factor receptor erbB1
Description: Epidermal growth factor receptor
Organism : Homo sapiens
P00533 ENSG00000146648
Protein: Receptor protein-tyrosine kinase erbB-2
Description: Receptor tyrosine-protein kinase erbB-2
Organism : Homo sapiens
P04626 ENSG00000141736

Cross References

Resources Reference
ChEBI 49603
ChEMBL CHEMBL1201179
FDA SRS G873GX646R
Guide to Pharmacology 5692
KEGG D08108
PDB FMM
PubChem 11557040
SureChEMBL SCHEMBL4926017
ZINC ZINC01550477
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