ID: ALA1096859

Max Phase: Preclinical

Molecular Formula: C18H20N2O5

Molecular Weight: 344.37

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C18H20N2O5/c21-11-14-7-4-10-19(14)17(23)15-8-9-16(22)20(15)18(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,11,14-15H,4,7-10,12H2/t14-,15-/m0/s1

Standard InChI Key:  FBBDNWMDZMLEFA-GJZGRUSLSA-N

Associated Targets(non-human)

PREP Prolyl endopeptidase (14 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 344.37Molecular Weight (Monoisotopic): 344.1372AlogP: 1.50#Rotatable Bonds: 4
Polar Surface Area: 83.99Molecular Species: NEUTRALHBA: 5HBD: 0
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 1.02CX LogD: 1.02
Aromatic Rings: 1Heavy Atoms: 25QED Weighted: 0.77Np Likeness Score: -0.09

References

1. Lawandi J, Gerber-Lemaire S, Juillerat-Jeanneret L, Moitessier N..  (2010)  Inhibitors of prolyl oligopeptidases for the therapy of human diseases: defining diseases and inhibitors.,  53  (9): [PMID:20058865] [10.1021/jm901104g]

Source