ID: ALA3337740

Max Phase: Preclinical

Molecular Formula: C13H18ClNO

Molecular Weight: 203.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CC1(C)Cc2ccccc2C1=O.Cl

Standard InChI:  InChI=1S/C13H17NO.ClH/c1-13(9-14(2)3)8-10-6-4-5-7-11(10)12(13)15;/h4-7H,8-9H2,1-3H3;1H

Standard InChI Key:  REDUPAGUBLKRMJ-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: 203.28

Molecular Weight (Monoisotopic): 203.1310

AlogP: 1.99

#Rotatable Bonds: 2

Polar Surface Area: 20.31

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.78

CX LogP: 2.36

CX LogD: 0.97

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.73

Np Likeness Score: 0.10

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