ID: ALA3114404

Max Phase: Preclinical

Molecular Formula: C8H12ClNO

Molecular Weight: 137.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.NCc1ccccc1CO

Standard InChI:  InChI=1S/C8H11NO.ClH/c9-5-7-3-1-2-4-8(7)6-10;/h1-4,10H,5-6,9H2;1H

Standard InChI Key:  AVJCDPZZYDVZIL-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: 137.18

Molecular Weight (Monoisotopic): 137.0841

AlogP: 0.64

#Rotatable Bonds: 2

Polar Surface Area: 46.25

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.89

CX LogP: 0.33

CX LogD: -1.16

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.63

Np Likeness Score: 0.21

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