ID: ALA3337744

Max Phase: Preclinical

Molecular Formula: C13H18ClNO2

Molecular Weight: 219.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)C(=O)C(CN(C)C)C2.Cl

Standard InChI:  InChI=1S/C13H17NO2.ClH/c1-14(2)8-10-6-9-4-5-11(16-3)7-12(9)13(10)15;/h4-5,7,10H,6,8H2,1-3H3;1H

Standard InChI Key:  BQIARZCRUWEHMS-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: 219.28

Molecular Weight (Monoisotopic): 219.1259

AlogP: 1.61

#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: 8.50

CX LogP: 1.65

CX LogD: 0.52

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: 0.17

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