ANLOTINIB

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Synonyms
Status
Molecule Category Free-form
UNII GKF8S4C432

Structure

InChI Key KSMZEXLVHXZPEF-UHFFFAOYSA-N
Smiles COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ccnc2cc1OCC1(N)CC1
InChI
InChI=1S/C23H22FN3O3/c1-13-9-15-16(27-13)3-4-19(22(15)24)30-18-5-8-26-17-11-21(20(28-2)10-14(17)18)29-12-23(25)6-7-23/h3-5,8-11,27H,6-7,12,25H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22FN3O3
Molecular Weight 407.45
AlogP 4.83
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 82.39
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 30.0

Bioactivity

Mechanism of Action Action Reference
Platelet-derived growth factor receptor beta inhibitor INHIBITOR ClinicalTrials Other
Protein: Platelet-derived growth factor receptor beta
Description: Platelet-derived growth factor receptor beta
Organism : Homo sapiens
P09619 ENSG00000113721
Protein: Stem cell growth factor receptor
Description: Mast/stem cell growth factor receptor Kit
Organism : Homo sapiens
P10721 ENSG00000157404
Protein: Vascular endothelial growth factor receptor 3
Description: Vascular endothelial growth factor receptor 3
Organism : Homo sapiens
P35916 ENSG00000037280
Protein: Vascular endothelial growth factor receptor 2
Description: Vascular endothelial growth factor receptor 2
Organism : Homo sapiens
P35968 ENSG00000128052
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 -8.32 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 5.526 %
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 0.27 % 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 0.27 %

Cross References

Resources Reference
ChEMBL CHEMBL4303201
FDA SRS GKF8S4C432
Guide to Pharmacology 9601
SureChEMBL SCHEMBL2063386
ZINC ZINC000117924202
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