ID: ALA3114410

Max Phase: Preclinical

Molecular Formula: C13H22ClNO2

Molecular Weight: 223.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Oc1cccc(OC(C)C)c1CN.Cl

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

Standard InChI Key:  VIBDTWIMKIGBMI-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: 2.72

#Rotatable Bonds: 5

Polar Surface Area: 44.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.22

CX LogP: 2.33

CX LogD: 1.45

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.83

Np Likeness Score: -0.38

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