AFATINIB DIMALEATE

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Trade Names
Synonyms
Status
Molecule Category Mixture
UNII V1T5K7RZ0B

Structure

InChI Key USNRYVNRPYXCSP-JUGPPOIOSA-N
Smiles CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChI
InChI=1S/C24H25ClFN5O3.2C4H4O4/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15;2*5-3(6)1-2-4(7)8/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29);2*1-2H,(H,5,6)(H,7,8)/b4-3+;2*2-1-/t16-;;/m0../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H33ClFN5O11
Molecular Weight 718.09
AlogP 4.39
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 88.61
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 34.0

Bioactivity

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR DailyMed
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
Assay Description Organism Bioactivity Reference
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 60.16 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 13.6 %
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 -0.39 % 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 -0.39 %

Cross References

Resources Reference
ChEBI 76003
ChEMBL CHEMBL2105712
FDA SRS V1T5K7RZ0B
Guide to Pharmacology 5667
KEGG D09724
PDB 0WM
PubChem 15606394
SureChEMBL SCHEMBL17764192
ZINC ZINC03976838
CONTENTS