Details of the Drug

General Information of Drug (ID: DMKCT0M)

Drug Name
AX-9657
Synonyms Neutrophil elastase inhibitors (lung disease); HNE inhibitors (lung disease), Kyorin; Neutrophil elastase inhibitors (lung disease), Kyorin
Indication
Disease Entry ICD 11 Status REF
Pulmonary disease 1B10-1F85 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 394.5
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H26N4O3
IUPAC Name
2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyridin-3-yl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one
Canonical SMILES
CCC1=C2C(=CC(=C1)OC)N=C(OC2=O)C3=C(N=CC=C3)N4CC[C@@H](C4)N(C)C
InChI
InChI=1S/C22H26N4O3/c1-5-14-11-16(28-4)12-18-19(14)22(27)29-21(24-18)17-7-6-9-23-20(17)26-10-8-15(13-26)25(2)3/h6-7,9,11-12,15H,5,8,10,13H2,1-4H3/t15-/m0/s1
InChIKey
RCPIMTCZGQJSGZ-HNNXBMFYSA-N
Cross-matching ID
PubChem CID
25205741
CAS Number
1015439-77-6
TTD ID
D0D6ZB

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Pulmonary disease
ICD Disease Classification 1B10-1F85
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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2358).