ID: ALA3337629

Max Phase: Preclinical

Molecular Formula: C14H20ClNO2

Molecular Weight: 233.31

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H19NO2.ClH/c1-15(2)9-11-5-4-10-6-7-12(17-3)8-13(10)14(11)16;/h6-8,11H,4-5,9H2,1-3H3;1H

Standard InChI Key:  SGKDKUMOERQPSW-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: 233.31

Molecular Weight (Monoisotopic): 233.1416

AlogP: 2.00

#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: 8.53

CX LogP: 2.09

CX LogD: 0.93

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: 0.07

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