BIMIRALISIB

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Synonyms
Status
Molecule Category UNKNOWN
UNII 6Z3QHB00LB

Structure

InChI Key ADGGYDAFIHSYFI-UHFFFAOYSA-N
Smiles Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChI
InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H20F3N7O2
Molecular Weight 411.39
AlogP 1.21
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 102.52
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Binding affinity to human PI3Kalpha (R108 to N1068 residues) expressed in mammalian expression system by Kinomescan assay Homo sapiens 1.5 nM
Binding affinity to human PI3Kbeta (P118 to S1070 residues) expressed in mammalian expression system by Kinomescan assay Homo sapiens 11.0 nM
Binding affinity to human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system by Kinomescan assay Homo sapiens 25.0 nM
Binding affinity to human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system by Kinomescan assay Homo sapiens 25.0 nM
Binding affinity to human mTOR (L1382 to W2549 residues) expressed in mammalian expression system at 10 uM Homo sapiens 12.0 nM
Binding affinity to human PI3KC2beta (M1 to L1634 residues) expressed in mammalian expression system by Kinomescan assay Homo sapiens 820.0 nM
Binding affinity to human VPS34 (S282 to H879 residues) expressed in mammalian expression system by Kinomescan assay Homo sapiens 230.0 nM
Inhibition of PI3Kalpha (unknown origin) Homo sapiens 33.0 nM
Inhibition of PI3Kbeta (unknown origin) Homo sapiens 661.0 nM
Inhibition of PI3Kgamma (unknown origin) Homo sapiens 708.0 nM
Inhibition of PI3Kdelta (unknown origin) Homo sapiens 451.0 nM
Inhibition of mTOR (unknown origin) Homo sapiens 89.0 nM
Antiproliferative activity against human SKOV3 cells after 48 hrs by sulforhodamine B assay Homo sapiens 237.0 nM
Inhibition of PI3K in human A2058 cells assessed as reduction in phosphorylation of PKB/Akt at ser473 residue after 1 hr by in-cell Western method Homo sapiens 139.0 nM
Inhibition of mTOR in human A2058 cells assessed as reduction in phosphorylation of S6 at ser235/236 residues after 1 hr by in-cell Western method Homo sapiens 205.0 nM
Inhibition of human N-terminal His6-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system after 1 hr using AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay Homo sapiens 17.0 nM
Inhibition of human C-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system using after 1 hr AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay Homo sapiens 62.0 nM
Inhibition of PI3Kalpha E542K mutant (unknown origin) Homo sapiens 63.0 nM
Inhibition of PI3Kalpha E545K mutant (unknown origin) Homo sapiens 136.0 nM
Inhibition of PI3Kalpha H2047R mutant (unknown origin) Homo sapiens 36.0 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 97.15 %
Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal GST-fused mTOR (1360 to 2549 residues) expressed in baculovirus expression system by TR-FRET assay Homo sapiens 62.0 nM
Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis Homo sapiens 139.0 nM
Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis Homo sapiens 205.0 nM
Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human full-length N-terminal His6-tagged p110alpha/p85alpha expressed in baculovirus expression system by TR-FRET assay Homo sapiens 17.0 nM
Inhibition of Class 1 PI3K/mTOR in human A2058 cells assessed as reduction in Akt phosphorylation at Ser473 residue incubated for 1 hr by InCell Western assay Homo sapiens 139.0 nM
Inhibition of Class 1 PI3K/mTOR in human A2058 cells assessed as reduction in S6 phosphorylation at Ser235/236 residue incubated for 1 hr by InCell Western assay Homo sapiens 205.0 nM
Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay Homo sapiens 17.0 nM
Displacement of Alexafluor labelled kinase tracer314 from recombinant human C-terminal GST-tagged mTOR (1360 to 2549 amino acids) expressed in insect cells incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay Homo sapiens 62.0 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 13.03 %
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 10.72 % 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 10.72 %

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL4084907
DrugBank DB14846
FDA SRS 6Z3QHB00LB
Guide to Pharmacology 8383
PDB A3W
PubChem 58507717
SureChEMBL SCHEMBL1309049
ZINC ZINC000068203488
CONTENTS