NAZARTINIB

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Synonyms
Status
Molecule Category Free-form
UNII KE7K32EME8

Structure

InChI Key IOMMMLWIABWRKL-WUTDNEBXSA-N
Smiles Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1
InChI
InChI=1S/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H31ClN6O2
Molecular Weight 495.03
AlogP 4.32
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 83.36
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 35.0

Bioactivity

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR Other ClinicalTrials DOI
Protein: Epidermal growth factor receptor erbB1
Description: Epidermal growth factor receptor
Organism : Homo sapiens
P00533 ENSG00000146648
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- 7000 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 4-161 - - -
Assay Description Organism Bioactivity Reference
Inhibition of EGFR L858R/T790M double mutant in human NCI-H1975 cells assessed as suppression of cell proliferation Homo sapiens 25.0 nM
Inhibition of EGFR L858R mutant in human H3255 cells assessed as suppression of cell proliferation Homo sapiens 9.0 nM
Inhibition of EGFR Del ex19 mutant in human HCC827 cells assessed as suppression of cell proliferation Homo sapiens 11.0 nM
Inhibition of EGFR L858R/T790M mutant phosphorylation in human patient derived H1975 cells incubated for 3 hrs by ELISA method Homo sapiens 4.18 nM
Inhibition of EGFR L858R mutant phosphorylation in human patient derived H3255 cells incubated for 3 hrs by ELISA method Homo sapiens 6.11 nM
Inhibition of EGFR E746 to A750 deletion mutant phosphorylation in human patient derived HCC827 cells incubated for 3 hrs by ELISA method Homo sapiens 1.52 nM
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method Homo sapiens 160.6 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 6.7 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 25.22 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 13.84 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 2.5 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.4 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.4 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 2.5 %

Cross References

Resources Reference
ChEMBL CHEMBL3787344
DrugBank DB16250
FDA SRS KE7K32EME8
Guide to Pharmacology 9204
PubChem 72703790
SureChEMBL SCHEMBL16767232
ZINC ZINC000210610738
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