PILARALISIB

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Synonyms
Status
Molecule Category UNKNOWN
UNII 60ES45KTMK

Structure

InChI Key QINPEPAQOBZPOF-UHFFFAOYSA-N
Smiles COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1
InChI
InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H25ClN6O4S
Molecular Weight 541.03
AlogP 4.51
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 148.33
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 37.0

Bioactivity

Mechanism of Action Action Reference
PI3-kinase class I inhibitor INHIBITOR PubMed PubMed Other
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Organism : Homo sapiens
O00329 ENSG00000171608
Protein: PI3-kinase class I
Description: Phosphatidylinositol 3-kinase regulatory subunit beta
Organism : Homo sapiens
O00459 ENSG00000105647
Protein: PI3-kinase class I
Description: Phosphatidylinositol 3-kinase regulatory subunit alpha
Organism : Homo sapiens
P27986 ENSG00000145675
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Organism : Homo sapiens
P42336 ENSG00000121879
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
Organism : Homo sapiens
P42338 ENSG00000051382
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Organism : Homo sapiens
P48736 ENSG00000105851
Protein: PI3-kinase class I
Description: Phosphoinositide 3-kinase regulatory subunit 5
Organism : Homo sapiens
Q8WYR1 ENSG00000141506
Protein: PI3-kinase class I
Description: Phosphatidylinositol 3-kinase regulatory subunit gamma
Organism : Homo sapiens
Q92569 ENSG00000117461
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family
- 4800 - - -
Enzyme Transferase
- 23-383 - - -
Assay Description Organism Bioactivity Reference
Inhibition of human GDT-fused recombinant PI3K p100alpha/p85alpha by nonradiometric ADP-Glo assay Homo sapiens 23.0 nM
Inhibition of human GDT-fused recombinant PI3K p100beta/p85alpha by nonradiometric ADP-Glo assay Homo sapiens 23.0 nM
Inhibition of human GDT-fused recombinant PI3K p100delta/p85alpha by nonradiometric ADP-Glo assay Homo sapiens 23.0 nM
Inhibition of human recombinant PI3Kgamma by luciferase-luciferin-coupled chemiluminescence assay Homo sapiens 23.0 nM
Inhibition of PI3K-alpha (unknown origin) Homo sapiens 39.0 nM
Inhibition of PI3K-beta (unknown origin) Homo sapiens 383.0 nM
Inhibition of PI3K-gamma (unknown origin) Homo sapiens 36.0 nM
Inhibition of PI3K-delta (unknown origin) Homo sapiens 23.0 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 2.38 %
Reversible competitive inhibition of PI3K p110beta (unknown origin) Homo sapiens 36.0 nM
Reversible competitive inhibition of PI3K p110alpha (unknown origin) Homo sapiens 39.0 nM
Reversible competitive inhibition of PI3K p110delta (unknown origin) Homo sapiens 23.0 nM
Reversible competitive inhibition of PI3K p110gamma (unknown origin) Homo sapiens 383.0 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 -48.86 %
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 -0.08 % 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 -0.08 %

Cross References

Resources Reference
ChEMBL CHEMBL3360203
DrugBank DB11772
FDA SRS 60ES45KTMK
PubChem 56599306
SureChEMBL SCHEMBL189422
ZINC ZINC000100472223
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