ID: ALA3337628

Max Phase: Preclinical

Molecular Formula: C17H24ClNO2

Molecular Weight: 273.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)C(=O)C(CN1CCCCC1)CC2.Cl

Standard InChI:  InChI=1S/C17H23NO2.ClH/c1-20-15-8-7-13-5-6-14(17(19)16(13)11-15)12-18-9-3-2-4-10-18;/h7-8,11,14H,2-6,9-10,12H2,1H3;1H

Standard InChI Key:  IBNISTSUCLUCMO-UHFFFAOYSA-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: 273.38

Molecular Weight (Monoisotopic): 273.1729

AlogP: 2.93

#Rotatable Bonds: 3

Polar Surface Area: 29.54

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.74

CX LogP: 2.94

CX LogD: 1.59

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: -0.20

References

1. Altmeyer M, Amtmann E, Heyl C, Marschner A, Scheidig AJ, Klein CD..  (2014)  Beta-aminoketones as prodrugs for selective irreversible inhibitors of type-1 methionine aminopeptidases.,  24  (22): [PMID:25293447] [10.1016/j.bmcl.2014.09.047]

Source

Source(1):

• Scientific Literature