PEXIDARTINIB

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Synonyms
Status
Molecule Category Free-form
ATC L01EX15
UNII 6783M2LV5X

Structure

InChI Key JGWRKYUXBBNENE-UHFFFAOYSA-N
Smiles FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChI
InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H15ClF3N5
Molecular Weight 417.82
AlogP 5.23
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 66.49
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 29.0

Bioactivity

Mechanism of Action Action Reference
Macrophage colony stimulating factor receptor inhibitor INHIBITOR PubMed PubMed FDA
Protein: Macrophage colony stimulating factor receptor
Description: Macrophage colony-stimulating factor 1 receptor
Organism : Homo sapiens
P07333 ENSG00000182578
Protein: Stem cell growth factor receptor
Description: Mast/stem cell growth factor receptor Kit
Organism : Homo sapiens
P10721 ENSG00000157404
Protein: Tyrosine-protein kinase receptor FLT3
Description: Receptor-type tyrosine-protein kinase FLT3
Organism : Homo sapiens
P36888 ENSG00000122025
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 11-20 - - -
Assay Description Organism Bioactivity Reference
Competitive inhibition of FLT3 D835Y mutant (unknown origin) in presence of ATP Homo sapiens 5.0 nM
Competitive inhibition of FLT3 ITD mutant (unknown origin) in presence of ATP Homo sapiens 130.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 55.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 6.0 nM
Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay Homo sapiens 10.8 nM
Inhibition of CSF1R (unknown origin) Homo sapiens 13.0 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 96.1 %
Inhibition of recombinant FMS (unknown origin) Homo sapiens 13.0 nM
Inhibition of recombinant c-kit (unknown origin) Homo sapiens 27.0 nM
Inhibition of recombinant FLT3 ITD mutant (unknown origin) Homo sapiens 11.0 nM
Inhibition of FL3 ITD mutant in human MV4-11 cells Homo sapiens 18.0 nM
Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA Homo sapiens 12.0 nM
Antiinflammatory activity in mouse RAW264.7 cells assessed as reduction in LPS-induced TNFalpha release measured after 24 hrs by ELISA Mus musculus 400.0 nM
Antiinflammatory activity in mouse RAW264.7 cells assessed as reduction in LPS-induced IL6 release measured after 24 hrs by ELISA Mus musculus 430.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 11.93 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -0.3268 %
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 0.1 % 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 -0.15 % 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 0.1 % 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 -0.15 %
Inhibition of CSF1R (unknown origin) Homo sapiens 20.0 nM
Inhibition of human c-KIT at 10 nM using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]-ATP by radiometric assay relative to control Homo sapiens 13.0 %
Inhibition of human c-KIT at 100 nM using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]-ATP by radiometric assay relative to control Homo sapiens 51.0 %
Inhibition of human FLT3 at 10 nM using EAIYAAPFAKKK as substrate in presence of [gamma-33P]-ATP by radiometric assay relative to control Homo sapiens 1.0 %
Inhibition of human FLT3 at 100 nM using EAIYAAPFAKKK as substrate in presence of [gamma-33P]-ATP by radiometric assay relative to control Homo sapiens 11.0 %
Inhibition of human CSF1R at 10 nM using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]-ATP by radiometric assay relative to control Homo sapiens 67.0 %
Inhibition of human CSF1R at 100 nM using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]-ATP by radiometric assay relative to control Homo sapiens 97.0 %
Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay Mus musculus 14.0 nM
Inhibition of CSF1R (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated peptide substrate incubated for 30 mins in presence of ATP by Alphascreen assay Homo sapiens 13.0 nM
Inhibition of human recombinant CSF1R using ATP/Ulight-TK peptide incubated for 15 mins Homo sapiens 13.0 nM
Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay Homo sapiens 35.0 nM
Inhibition of recombinant GST-AURKA (residues Ser123 to Ser401) (unknown origin) expressed in Sf9 insect cells using tetra(-LRRASLG) peptide as substrate at 1 uM incubated for 90 mins by ATP Kinase Glo assay Homo sapiens 63.0 %
Inhibition of human recombinant full length GST-AURKB using tetra(-LRRASLG) peptide as substrate incubated for 20 mins by ATP Kinase Glo assay Homo sapiens 643.0 nM
Antiproliferative activity against mouse BaF3 cells transfected with human ETV6-CSF1R assessed as reduction in cell viability measured after 72 hrs by MTS method Mus musculus 200.0 nM
Antiproliferative activity against mouse NFS-60 cells transfected with human ETV6-CSF1R assessed as reduction in cell viability measured after 72 hrs by MTS method Mus musculus 294.0 nM
Growth inhibition of CSF1-induced mouse BMDM cell assessed as inhibition of M2 like macrophage growth incubated for 3 days by WST-8 assay Mus musculus 56.0 nM
Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay Homo sapiens 13.0 nM

Cross References

Resources Reference
ChEBI 145373
ChEMBL CHEMBL3813873
DrugBank DB12978
DrugCentral 5343
FDA SRS 6783M2LV5X
Guide to Pharmacology 8710
PDB P31
PubChem 25151352
SureChEMBL SCHEMBL1267310
ZINC ZINC000115705166
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