ALVELESTAT

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 6Y5629322X

Structure
InChI Key QNQZWEGMKJBHEM-UHFFFAOYSA-N
Smile 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

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
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Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pulmonary Disease, Chronic Obstructive 2 D029424 ClinicalTrials
Bronchiectasis 2 D001987 ClinicalTrials
Cystic Fibrosis 2 D003550 ClinicalTrials
Hematologic Neoplasms 1 D019337 ClinicalTrials
Severe Acute Respiratory Syndrome 1 D045169 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3617964
DrugBank DB11863
EPA CompTox DTXSID40233875
FDA SRS 6Y5629322X
Guide to Pharmacology 6476
PubChem 46861623
SureChEMBL SCHEMBL560757
ZINC ZINC000072316197
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