DACOMITINIB

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Trade Names
Synonyms
Status
Molecule Category Mixture
ATC L01EB07
UNII 2XJX250C20
EPA CompTox DTXSID50149493

Structure

InChI Key LVXJQMNHJWSHET-AATRIKPKSA-N
Smiles COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChI
InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H25ClFN5O2
Molecular Weight 469.95
AlogP 5.16
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 79.38
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 0.63-74 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 94-110 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.63-440 - - -

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
Protein: Receptor protein-tyrosine kinase erbB-4
Description: Receptor tyrosine-protein kinase erbB-4
Organism : Homo sapiens
Q15303 ENSG00000178568

Cross References

Resources Reference
ChEBI 132268
ChEMBL CHEMBL2110732
DrugBank DB11963
DrugCentral 5297
FDA SRS 2XJX250C20
Guide to Pharmacology 7422
PDB 1C9
PubChem 70693519
SureChEMBL SCHEMBL25637
ZINC ZINC000072266312
ChEMBL CHEMBL2105719
FDA SRS 5092U85G58
Guide to Pharmacology 7422
PubChem 70693519
SureChEMBL SCHEMBL22498351
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