ID: ALA3114403

Max Phase: Preclinical

Molecular Formula: C9H14ClNO

Molecular Weight: 151.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccccc1CN.Cl

Standard InChI:  InChI=1S/C9H13NO.ClH/c1-2-11-9-6-4-3-5-8(9)7-10;/h3-6H,2,7,10H2,1H3;1H

Standard InChI Key:  CRFNBYQJSHZZHC-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: 151.21

Molecular Weight (Monoisotopic): 151.0997

AlogP: 1.54

#Rotatable Bonds: 3

Polar Surface Area: 35.25

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.75

CX LogP: 1.30

CX LogD: -0.06

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.71

Np Likeness Score: -0.88

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