TUCATINIB

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Search structure


Synonyms	ARRY-380 Irbinitinib ONT-380 Ont-380 Tucatinib Tukysa
Status
Molecule Category	UNKNOWN
ATC	L01EH03
UNII	234248D0HH


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	SDEAXTCZPQIFQM-UHFFFAOYSA-N
Smiles	Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1
InChI	InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H24N8O2
Molecular Weight	480.53
AlogP	5.09
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	110.85
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	36.0

Bioactivity

Mechanism of Action	Action	Reference
Receptor protein-tyrosine kinase erbB-2 inhibitor	INHIBITOR	Other Other


Protein: Receptor protein-tyrosine kinase erbB-2 Description: Receptor tyrosine-protein kinase erbB-2 Organism : Homo sapiens P04626 ENSG00000141736

Assay Description	Organism	Bioactivity	Reference
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	188.0 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	-2.9 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	6.045 %
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	-0.21 %		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	-0.21 %

Cross References

Resources	Reference
ChEMBL	CHEMBL3989868
DrugBank	DB11652
DrugCentral	5389
FDA SRS	234248D0HH
Guide to Pharmacology	9922
PubChem	51039094
SureChEMBL	SCHEMBL1193050
ZINC	ZINC000068250462

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).