VELIFLAPON

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Search structure


Synonyms	BAY X 1005 BAY-X-005 BAY-X-1005 DG-031 Veliflapon
Status
Molecule Category	UNKNOWN
UNII	JXH6X663L0
EPA CompTox	DTXSID60155843


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

Structure


InChI Key	ZEYYDOLCHFETHQ-JOCHJYFZSA-N
Smiles	O=C(O)[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1
InChI	InChI=1S/C23H23NO3/c25-23(26)22(17-6-1-2-7-17)18-10-13-20(14-11-18)27-15-19-12-9-16-5-3-4-8-21(16)24-19/h3-5,8-14,17,22H,1-2,6-7,15H2,(H,25,26)/t22-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H23NO3
Molecular Weight	361.44
AlogP	5.17
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	59.42
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	27.0

Bioactivity

Mechanism of Action	Action	Reference
5-lipoxygenase activating protein inhibitor	INHIBITOR	PubMed


Protein: 5-lipoxygenase activating protein Description: Arachidonate 5-lipoxygenase-activating protein Organism : Homo sapiens P20292 ENSG00000132965

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	60	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay	None	60.0 nM
Compound was tested for in vitro inhibition against human PMNL.	Homo sapiens	220.0 nM
Compound was tested for in vitro inhibition against Rat PMNL	Rattus norvegicus	26.0 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	10.77 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	8.617 %
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	-0.03 %		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	-0.03 %

Cross References

Resources	Reference
ChEMBL	CHEMBL88712
DrugBank	DB16346
FDA SRS	JXH6X663L0
Guide to Pharmacology	5148
PDB	QY1
PubChem	123723
SureChEMBL	SCHEMBL1004174
ZINC	ZINC000000598193

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).