Details of the Drug

General Information of Drug (ID: DMEO82V)

Drug Name
ARI-3531
Synonyms compound 22 [PMID: 23594271]
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 319.17
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 5
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 5
Chemical Identifiers
Formula
C15H22BN3O4
IUPAC Name
[(2S)-1-[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid
Canonical SMILES
B([C@H]1CCCN1C(=O)[C@@H](C(C)C)NC(=O)C2=CC=NC=C2)(O)O
InChI
InChI=1S/C15H22BN3O4/c1-10(2)13(18-14(20)11-5-7-17-8-6-11)15(21)19-9-3-4-12(19)16(22)23/h5-8,10,12-13,22-23H,3-4,9H2,1-2H3,(H,18,20)/t12-,13-/m1/s1
InChIKey
MXZNUGFCDVAXLG-CHWSQXEVSA-N
Cross-matching ID
PubChem CID
91827371
TTD ID
D0N2UF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prolyl endopeptidase (PREP) TTNGKET PPCE_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
Prolyl endopeptidase (PREP) DTT PREP 5.70E-01 -0.09 -0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Identification of selective and potent inhibitors of fibroblast activation protein and prolyl oligopeptidase. J Med Chem. 2013 May 9;56(9):3467-77.