Details of the Drug

General Information of Drug (ID: DMJ3C20)

Drug Name
Ac-Ala-Pro-Val-(2-benzoxazole)
Synonyms CHEMBL438709
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 428.5
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H28N4O5
IUPAC Name
(2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES
C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C2=NC3=CC=CC=C3O2)NC(=O)C
InChI
InChI=1S/C22H28N4O5/c1-12(2)18(19(28)21-24-15-8-5-6-10-17(15)31-21)25-20(29)16-9-7-11-26(16)22(30)13(3)23-14(4)27/h5-6,8,10,12-13,16,18H,7,9,11H2,1-4H3,(H,23,27)(H,25,29)/t13-,16-,18-/m0/s1
InChIKey
BITOROACNLSRME-OWQGQXMQSA-N
Cross-matching ID
PubChem CID
44454029
TTD ID
D04KAS

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 Discovery agent
ICD Disease Classification N.A.
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 Inhibitors of proteases and amide hydrolases that employ an alpha-ketoheterocycle as a key enabling functionality. Bioorg Med Chem. 2008 Feb 15;16(4):1562-95.