ALLITINIB

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Synonyms
Status
Molecule Category UNKNOWN
UNII CX0M5RO7CY
EPA CompTox DTXSID30647124

Structure

InChI Key MVZGYPSXNDCANY-UHFFFAOYSA-N
Smiles C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChI
InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H18ClFN4O2
Molecular Weight 448.89
AlogP 5.87
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 76.14
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

Bioactivity

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR PubMed
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
Assay Description Organism Bioactivity Reference
Antiproliferative activity against human A431 cells over-expressing EGFR gene after 72 hrs by SRB assay Homo sapiens 200.0 nM
Antiproliferative activity against human NCI-H1975 cells over-expressing EGFR mutant gene after 72 hrs by SRB assay Homo sapiens 700.0 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 -0.42 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -4.12 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 2.478 %
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 -0.23 % 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 -0.04 % 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 -0.04 % 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 -0.23 %

Cross References

Resources Reference
ChEBI 91467
ChEMBL CHEMBL1947204
FDA SRS CX0M5RO7CY
Guide to Pharmacology 9912
PubChem 24739943
SureChEMBL SCHEMBL233985
ZINC ZINC000052509434
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