Details of the Drug

General Information of Drug (ID: DMFZJRN)

Drug Name
Acetyl-Ala-Ala-Pro-Ala-trifluromethane
Synonyms CHEMBL130128; Acetyl-Ala-Ala-Pro-Ala-trifluromethane; BDBM50014742
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) 422.4
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C17H25F3N4O5
IUPAC Name
(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES
C[C@@H](C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C
InChI
InChI=1S/C17H25F3N4O5/c1-8(13(26)17(18,19)20)22-15(28)12-6-5-7-24(12)16(29)10(3)23-14(27)9(2)21-11(4)25/h8-10,12H,5-7H2,1-4H3,(H,21,25)(H,22,28)(H,23,27)/t8-,9-,10-,12-/m0/s1
InChIKey
WGJCUKQNQHAXLF-GMOBBJLQSA-N
Cross-matching ID
PubChem CID
44353386
TTD ID
D0E9EH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Pancreatic elastase 1 (CELA1) TT3NKIB CELA1_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
Pancreatic elastase 1 (CELA1) DTT CELA1 8.56E-02 0.06 0.25
Pancreatic elastase 1 (CELA1) DTT CELA1 3.82E-02 0.19 0.7
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis of peptidyl fluoromethyl ketones and peptidyl alpha-keto esters as inhibitors of porcine pancreatic elastase, human neutrophil elastase, ... J Med Chem. 1990 Jan;33(1):394-407.