DIPRAGLURANT

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Search structure


Synonyms	ADX-48621 ADX48621 Adx48621 Dipraglurant
Status
Molecule Category	UNKNOWN
UNII	CV8JZR21A1
EPA CompTox	DTXSID90236230


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

Structure


InChI Key	LZXMUJCJAWVHPZ-UHFFFAOYSA-N
Smiles	Fc1ccc2nc(CCC#Cc3ccccn3)cn2c1
InChI	InChI=1S/C16H12FN3/c17-13-8-9-16-19-15(12-20(16)11-13)7-2-1-5-14-6-3-4-10-18-14/h3-4,6,8-12H,2,7H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H12FN3
Molecular Weight	265.29
AlogP	2.85
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	30.19
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	20.0

Bioactivity

Mechanism of Action	Action	Reference
Metabotropic glutamate receptor 5 modulator	MODULATOR	Wikipedia


Protein: Metabotropic glutamate receptor 5 Description: Metabotropic glutamate receptor 5 Organism : Homo sapiens P41594 ENSG00000168959

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family C G protein-coupled receptor Small molecule receptor (family C GPCR) Neurotransmitter receptor (family C GPCR) Metabotropic glutamate receptor	-	20	-	-	-

Assay Description	Organism	Bioactivity	Reference
Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay	Homo sapiens	20.0 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	0.63 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	10.33 %
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	-0.1 %		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	-0.1 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2346738
DrugBank	DB12733
FDA SRS	CV8JZR21A1
Guide to Pharmacology	6452
PubChem	44557636
SureChEMBL	SCHEMBL103033
ZINC	ZINC000072266314

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).