ID: ALA155614

Max Phase: Preclinical

Molecular Formula: C20H25NO4

Molecular Weight: 343.42

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H25NO4/c22-13-16-9-6-12-21(16)19(23)17-10-4-5-11-18(17)20(24)25-14-15-7-2-1-3-8-15/h1-3,7-8,13,16-18H,4-6,9-12,14H2/t16-,17-,18-/m0/s1

Standard InChI Key:  OGIVEXIVTQQIPV-BZSNNMDCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 343.42

Molecular Weight (Monoisotopic): 343.1784

AlogP: 2.73

#Rotatable Bonds: 5

Polar Surface Area: 63.68

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -0.06

References

1. Bakker AV, Daffeh J, Jung S, Vincent LA, Nagel AA, Spencer RW, Vinick FJ, Faraci W.  (1991)  Novel in vitro and in vivo inhibitors of prolyl endopeptidase,  1  (11): [10.1016/S0960-894X(01)81156-2]

2. 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

Source(1):

• Scientific Literature