ID: ALA3114405

Max Phase: Preclinical

Molecular Formula: C7H10ClNO2

Molecular Weight: 139.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.NCc1c(O)cccc1O

Standard InChI:  InChI=1S/C7H9NO2.ClH/c8-4-5-6(9)2-1-3-7(5)10;/h1-3,9-10H,4,8H2;1H

Standard InChI Key:  DZINTXPEHFKMDF-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: 139.15

Molecular Weight (Monoisotopic): 139.0633

AlogP: 0.56

#Rotatable Bonds: 1

Polar Surface Area: 66.48

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.08

CX Basic pKa: 11.06

CX LogP: -0.57

CX LogD: -1.16

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.53

Np Likeness Score: 0.32

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