MELPERONE

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Search structure


Synonyms	Bunil FG 5111 FG-5111 Flubuperone Melperone Metylperon
Status
Molecule Category	UNKNOWN
ATC	N05AD03
UNII	J8WA3K39B7
EPA CompTox	DTXSID0023298


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

Structure


InChI Key	DKMFBWQBDIGMHM-UHFFFAOYSA-N
Smiles	CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChI	InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H22FNO
Molecular Weight	263.36
AlogP	3.52
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	20.31
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity	Reference
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	-27.17 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	16.3 %
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	0.13 %		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	0.13 %
Primary screen in NF54 nanoGlo assay, in single point, at 2uM, 72h	Plasmodium falciparum	-6.0 %

Cross References

Resources	Reference
ChEBI	93626
ChEMBL	CHEMBL1531134
DrugBank	DB09224
DrugCentral	1677
FDA SRS	J8WA3K39B7
PubChem	15387
SureChEMBL	SCHEMBL146287
ZINC	ZINC000000001672

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).