R-343

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Search structure


Status
Molecule Category	Mixture


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

Structure


InChI Key	MOXXQFNQDDSJHT-UHFFFAOYSA-N
Smiles	CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1
InChI	InChI=1S/C21H17F3N6O4/c1-25-17(31)10-33-13-4-2-3-11(7-13)28-20-26-9-14(22)18(30-20)27-12-5-6-16-15(8-12)29-19(32)21(23,24)34-16/h2-9H,10H2,1H3,(H,25,31)(H,29,32)(H2,26,27,28,30)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H17F3N6O4
Molecular Weight	474.4
AlogP	3.15
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	126.5
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	34.0

Bioactivity

Mechanism of Action	Action	Reference
Tyrosine-protein kinase SYK inhibitor	INHIBITOR


Protein: Tyrosine-protein kinase SYK Description: Tyrosine-protein kinase SYK Organism : Homo sapiens P43405 ENSG00000165025

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family	-	-	-	35	-
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family	-	-	-	217	-
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family	-	-	-	130	-
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family	-	-	-	130	-
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family	-	-	-	116	-
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Syk family	27	-	-	2	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of FGFR4	None	217.0 nM
Inhibition of JAK2	None	130.0 nM
Inhibition of LCK	None	116.0 nM
Inhibition of EGFR	None	35.0 nM
Inhibition of Lyn	None	30.0 nM
Inhibition of SYK in cultured human mesangial cells assessed as reduction in tryptase release	Homo sapiens	27.0 nM
Inhibition of SYK	None	1.8 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2170582
SureChEMBL	SCHEMBL2037260
ZINC	ZINC000038576002
ChEMBL	CHEMBL3545340
SureChEMBL	SCHEMBL14877115

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).