LAPATINIB

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01EH01
UNII 0VUA21238F
EPA CompTox DTXSID7046675

Structure

InChI Key BCFGMOOMADDAQU-UHFFFAOYSA-N
Smiles CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChI
InChI=1S/C29H26ClFN4O4S/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/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H26ClFN4O4S
Molecular Weight 581.07
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

Metabolites Network

visNetwork

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 45-45
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A5
- - - - 22-45
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - - - 0
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 0.06-540 0.92-860 3 -99-100
Enzyme Transferase
- - 670-940 - -
Structural protein
- - 54 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.06-970 0.92-54 3 -99-100
Mus musculus
- 10.37-210 - - -
Plasmodium falciparum
530 - - - -

Cross References

Resources Reference
ChEBI 49603
ChEMBL CHEMBL554
DrugBank DB01259
DrugCentral 1548
FDA SRS 0VUA21238F
Human Metabolome Database HMDB0015388
Guide to Pharmacology 5692
PDB FMM
PharmGKB PA152241907
PubChem 208908
SureChEMBL SCHEMBL8100
ZINC ZINC000001550477
CONTENTS