EDICOTINIB

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Search structure


Synonyms	Edicotinib JNJ-40346527 Jnj-40346527
Status
Molecule Category	UNKNOWN
UNII	3NU609VYNF


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

Structure


InChI Key	BNVPFDRNGHMRJS-UHFFFAOYSA-N
Smiles	CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChI	InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C27H35N5O2
Molecular Weight	461.61
AlogP	5.97
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	103.69
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	34.0

Bioactivity

Mechanism of Action	Action	Reference
Macrophage colony stimulating factor receptor inhibitor	INHIBITOR	PubMed


Protein: Macrophage colony stimulating factor receptor Description: Macrophage colony-stimulating factor 1 receptor Organism : Homo sapiens P07333 ENSG00000182578

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family	-	3	-	-	-

Assay Description	Organism	Bioactivity	Reference
Fluorescence Polarization Competition Assay: An autophosphorylation, fluroescence polarization competition immunoassay was used to determine the potency for c-fms inhibition.	Mus musculus	2.9 nM
Inhibition of CSF1R (unknown origin)	Homo sapiens	3.2 nM
In vivo inhibition of CSF1R phosphorylation in cHL patient at 450 mg administered as single dose	Homo sapiens	95.0 %
In vivo inhibition of CSF1R phosphorylation in cHL patient at 150 mg administered daily as multiple dose	Homo sapiens	95.0 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	22.09 %
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	2.86 %		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	2.86 %
Inhibition of CSF1R (unknown origin) (538 to 972 residues) expressed in baculovirus expression system using SYEGNSYTFIDPTQ as substrate incubated for 80 mins in presence of ATP by fluorescence polarization assay	Homo sapiens	3.2 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL3674570
DrugBank	DB12504
FDA SRS	3NU609VYNF
Guide to Pharmacology	8942
PubChem	25230468
SureChEMBL	SCHEMBL4238665

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).