VIDOFLUDIMUS

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Search structure


Synonyms	4SC-101 IMU-838 Imu-838 NSC-717824 SC-12267 SC12267 Vidofludimus
Status
Molecule Category	UNKNOWN
UNII	8Y1PJ3VG81
EPA CompTox	DTXSID50431325


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

Structure


InChI Key	XPRDUGXOWVXZLL-UHFFFAOYSA-N
Smiles	COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChI	InChI=1S/C20H18FNO4/c1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25/h2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H18FNO4
Molecular Weight	355.37
AlogP	4.0
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	75.63
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	26.0

Bioactivity

Mechanism of Action	Action	Reference
Dihydroorotate dehydrogenase inhibitor	INHIBITOR	PubMed PubMed PubMed


Protein: Dihydroorotate dehydrogenase Description: Dihydroorotate dehydrogenase (quinone), mitochondrial Organism : Homo sapiens Q02127 ENSG00000102967

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	2754-2800	134-134	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay	Homo sapiens	134.0 nM
Inhibitory activity against recombinant human DHODH	Homo sapiens	134.0 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	-6.27 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	10.37 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	3.341 %
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	1.04 %		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	0.25 %		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	0.25 %		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	1.04 %

Cross References

Resources	Reference
ChEMBL	CHEMBL197194
DrugBank	DB15446
FDA SRS	8Y1PJ3VG81
Guide to Pharmacology	9860
PDB	D5H
PubChem	9820008
SureChEMBL	SCHEMBL247888
ZINC	ZINC000014960644

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).