FLUMATINIB

/static/temp/default.svg

Search structure


Synonyms	Flumatinib Flumbatinib HH-GV678 Hhgv-678
Status
Molecule Category	UNKNOWN
UNII	R4009Y24AI
EPA CompTox	DTXSID60237779


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

Structure


InChI Key	BJCJYEYYYGBROF-UHFFFAOYSA-N
Smiles	Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChI	InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H29F3N8O
Molecular Weight	562.6
AlogP	5.0
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	99.17
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	41.0

Bioactivity

Mechanism of Action	Action	Reference
Tyrosine-protein kinase ABL inhibitor	INHIBITOR	PubMed PubMed


Protein: Tyrosine-protein kinase ABL Description: Tyrosine-protein kinase ABL1 Organism : Homo sapiens P00519 ENSG00000097007

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase BCR family	-	6-318	-	-	-
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family	-	6-318	-	-	-
Other cytosolic protein	-	6-318	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of wild type BCR/Abl (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay	Homo sapiens	6.2 nM
Inhibition of BCR/Abl Q252H mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay	Homo sapiens	18.1 nM
Inhibition of BCR/Abl Y253F mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay	Homo sapiens	318.4 nM
Inhibition of BCR/Abl E255K mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay	Homo sapiens	113.1 nM
Inhibition of BCR/Abl V299L mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay	Homo sapiens	10.4 nM
Inhibition of BCR/Abl F317L mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay	Homo sapiens	17.4 nM
Inhibition of BCR/Abl F317I mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay	Homo sapiens	13.6 nM
Inhibition of BCR/Abl M351T mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay	Homo sapiens	21.7 nM
Inhibition of BCR/Abl H396P mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay	Homo sapiens	60.1 nM
Inhibition of BCR/Abl P190 mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay	Homo sapiens	13.3 nM
Inhibition of BCR/Abl P230 mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay	Homo sapiens	10.3 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	1.87 %
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	49.74 %		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	49.74 %

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL3545413
DrugBank	DB11904
FDA SRS	R4009Y24AI
Guide to Pharmacology	9913
PubChem	46848036
SureChEMBL	SCHEMBL4883843
ZINC	ZINC000068244727

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).