Details of the Drug

General Information of Drug (ID: DMB87M3)

Drug Name
AZD9668
Synonyms
Alvelestat; 848141-11-7; AZD9668; Alvelestat (AZD9668); AZD 9668; CHEMBL3617964; AZD-9668; KB-105160; Avelestat; 6-Methyl-5-(1-methyl-1H-pyrazol-5-yl)-N-{[5-(methylsulfonyl)pyridin-2-yl]methyl}-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide; 6-methyl-5-(1-methyl-1H-pyrazol-5-yl)-N-((5-(methylsulfonyl)pyridin-2-yl)methyl)-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2-dihydropyridine-3-carboxamide
Indication
Disease Entry ICD 11 Status REF
Bronchiectasis CA24 Phase 2 [1]
Chronic obstructive pulmonary disease CA22 Phase 2 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 545.5
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C25H22F3N5O4S
IUPAC Name
6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonylpyridin-2-yl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
Canonical SMILES
CC1=C(C=C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)C(=O)NCC3=NC=C(C=C3)S(=O)(=O)C)C4=CC=NN4C
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)
InChIKey
QNQZWEGMKJBHEM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46861623
CAS Number
848141-11-7
TTD ID
D02PHE
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neutrophil elastase (NE) TTPLTSQ ELNE_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Bronchiectasis
ICD Disease Classification CA24
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Neutrophil elastase (NE) DTT ELANE 7.82E-01 0.09 0.3
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00769119) A Phase II , Placebo-controlled Study to Assess Efficacy of 28 Day Oral AZD9668 in Patients With Bronchiectasis (NEPAL). U.S. National Institutes of Health.
2 ClinicalTrials.gov (NCT00703391) A Two Week Study to Assess the Tolerability of AZD9668 in Chronic Obstructive Pulmonary Disease (COPD) Patients. U.S. National Institutes of Health.
3 Clinical pipeline report, company report or official report of AstraZeneca (2009).