Details of the Drug

General Information of Drug (ID: DMWYHXG)

Drug Name
AZD-9819
Synonyms Neutrophil elastase inhibitor (inhaled, COPD), AstraZeneca
Indication
Disease Entry ICD 11 Status REF
Chronic obstructive pulmonary disease CA22 Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 492.5
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C25H19F3N6O2
IUPAC Name
6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-ethyl-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
Canonical SMILES
CCNC(=O)C1=NC(=C(N(C1=O)C2=CC=CC(=C2)C(F)(F)F)C)C3=CC=NN3C4=CC=C(C=C4)C#N
InChI
InChI=1S/C25H19F3N6O2/c1-3-30-23(35)22-24(36)33(19-6-4-5-17(13-19)25(26,27)28)15(2)21(32-22)20-11-12-31-34(20)18-9-7-16(14-29)8-10-18/h4-13H,3H2,1-2H3,(H,30,35)
InChIKey
ZRJDPTREGVHMGQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24890141
CAS Number
956907-23-6
TTD ID
D0U0AU
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Chronic obstructive pulmonary disease
ICD Disease Classification CA22
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Neutrophil elastase (NE) DTT ELANE 2.35E-01 -0.55 -0.82
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01166698) Single Centre, Double-blind, Single and Multiple Ascending Inhaled Doses of AZD9819 in Healthy Subjects. U.S. National Institutes of Health.
2 Lipid Peroxide-Mediated Oxidative Rearrangement of the Pyrazinone Carboxamide Core of Neutrophil Elastase Inhibitor AZD9819 in Blood Plasma Samples. Drug Metab Dispos. 2015 Oct;43(10):1441-9.