ID: ALA3114418

Max Phase: Preclinical

Molecular Formula: C13H22ClNO2

Molecular Weight: 223.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOCc1cccc(COCC)c1CN.Cl

Standard InChI:  InChI=1S/C13H21NO2.ClH/c1-3-15-9-11-6-5-7-12(10-16-4-2)13(11)8-14;/h5-7H,3-4,8-10,14H2,1-2H3;1H

Standard InChI Key:  APFROURHAFCASD-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: 223.32

Molecular Weight (Monoisotopic): 223.1572

AlogP: 2.22

#Rotatable Bonds: 7

Polar Surface Area: 44.48

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.09

CX LogP: 1.56

CX LogD: -0.11

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: -0.36

References

1. Lucchesini F, Pocci M, Alfei S, Bertini V, Buffoni F..  (2014)  Synthesis of 2,6-disubstituted benzylamine derivatives as reversible selective inhibitors of copper amine oxidases.,  22  (5): [PMID:24529308] [10.1016/j.bmc.2014.01.037]

Source

Source(1):

• Scientific Literature