ALVELESTAT

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Search structure


Synonyms	AZD-9668 AZD9668 Alvelestat Azd9668 MPH-966 MPH966 Mph966
Status
Molecule Category	UNKNOWN
UNII	6Y5629322X
EPA CompTox	DTXSID40233875


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

Structure


InChI Key	QNQZWEGMKJBHEM-UHFFFAOYSA-N
Smiles	Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChI	InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H22F3N5O4S
Molecular Weight	545.54
AlogP	3.29
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	115.95
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	38.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of sputum neutrophil count in cystic fibrosis patient at 60 mg/kg, po bid measured at 24 hrs relative to control	Homo sapiens	50.0 %
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val 7-amido-4-methylcoumarin as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins	Homo sapiens	12.0 nM
Inhibition of human neutrophil elastase	Homo sapiens	12.0 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	4.32 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	9.94 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	12.5 %
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	-0.12 %		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	-0.02 %		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	-0.02 %		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	-0.12 %

Cross References

Resources	Reference
ChEMBL	CHEMBL3617964
DrugBank	DB11863
FDA SRS	6Y5629322X
Guide to Pharmacology	6476
PubChem	46861623
SureChEMBL	SCHEMBL560757
ZINC	ZINC000072316197

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).