ABIVERTINIB

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Synonyms
Status
Molecule Category UNKNOWN
UNII CER0OPG92L

Structure

InChI Key UOFYSRZSLXWIQB-UHFFFAOYSA-N
Smiles C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1
InChI
InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H26FN7O2
Molecular Weight 487.54
AlogP 4.51
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 98.41
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 36.0

Bioactivity

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR Other PubMed ClinicalTrials PubMed PubMed Other Other
Protein: Epidermal growth factor receptor erbB1
Description: Epidermal growth factor receptor
Organism : Homo sapiens
P00533 ENSG00000146648
Protein: Tyrosine-protein kinase BTK
Description: Tyrosine-protein kinase BTK
Organism : Homo sapiens
Q06187 ENSG00000010671
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- - - - 80
Assay Description Organism Bioactivity Reference
Inhibition of human ITK at 1 uM using MAP as substrate in presence of [gamma33P]-ATP relative to control Homo sapiens 80.0 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 7.29 %
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 -0.33 % 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 -0.33 %
Cytotoxicity against human HCC827 cells harboring EGFR del E746-A750 mutant assessed as reduction in cell viability measured after 48 hrs by CCK8 assay Homo sapiens 100.0 nM
Inhibition of wild type EGFR (unknown origin) at 80 nM pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay relative to control Homo sapiens 76.0 %
Inhibition of wild type EGFR L858R/T790M mutant (unknown origin) at 2 nM pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay relative to control Homo sapiens 74.0 %
Inhibition of wild type EGFR Del E746/A750 mutant (unknown origin) at 2 nM pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay relative to control Homo sapiens 45.0 %
Inhibition of wild type EGFR L858R mutant (unknown origin) at 2 nM pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay relative to control Homo sapiens 36.0 %
Inhibition of wild type EGFR T790M mutant (unknown origin) at 2 nM pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay relative to control Homo sapiens 94.0 %
Inhibition of wild type EGFR C797S mutant (unknown origin) at 2 nM pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay relative to control Homo sapiens 5.3 %
Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) at 2 nM pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay relative to control Homo sapiens 8.8 %
Inhibition of wild type EGFR (unknown origin) pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay Homo sapiens 21.0 nM
Inhibition of wild type EGFR L858R/T790M mutant (unknown origin) pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay Homo sapiens 1.8 nM
Inhibition of wild type EGFR Del E746/A750 mutant (unknown origin) pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay Homo sapiens 2.1 nM
Inhibition of wild type EGFR L858R mutant (unknown origin) pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay Homo sapiens 0.17 nM
Inhibition of wild type EGFR C797S mutant (unknown origin) pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay Homo sapiens 0.58 nM
Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay Homo sapiens 279.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL4297865
DrugBank DB15327
FDA SRS CER0OPG92L
Guide to Pharmacology 10044
PubChem 72734520
SureChEMBL SCHEMBL15453394
ZINC ZINC000142081723
CONTENTS