ID: ALA3337635

Max Phase: Preclinical

Molecular Formula: C15H22ClNO2

Molecular Weight: 247.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)CCN2CCCCC2)cc1.Cl

Standard InChI:  InChI=1S/C15H21NO2.ClH/c1-18-14-7-5-13(6-8-14)15(17)9-12-16-10-3-2-4-11-16;/h5-8H,2-4,9-12H2,1H3;1H

Standard InChI Key:  CCGBIMUGLRDVOC-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: 247.34

Molecular Weight (Monoisotopic): 247.1572

AlogP: 2.75

#Rotatable Bonds: 5

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.37

CX LogP: 2.35

CX LogD: 1.34

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -0.97

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]

2. Rui M, Rossino G, Coniglio S, Monteleone S, Scuteri A, Malacrida A, Rossi D, Catenacci L, Sorrenti M, Paolillo M, Curti D, Venturini L, Schepmann D, Wünsch B, Liedl KR, Cavaletti G, Pace V, Urban E, Collina S..  (2018)  Identification of dual Sigma1 receptor modulators/acetylcholinesterase inhibitors with antioxidant and neurotrophic properties, as neuroprotective agents.,  158  [PMID:30223122] [10.1016/j.ejmech.2018.09.010]

Source

Source(1):

• Scientific Literature