2-(Aminomethyl)-6-methoxyquinolin-4(1H)-one

ID: ALA4548873

PubChem CID: 82506635

Max Phase: Preclinical

Molecular Formula: C11H12N2O2

Molecular Weight: 204.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2[nH]c(CN)cc(=O)c2c1

Standard InChI:  InChI=1S/C11H12N2O2/c1-15-8-2-3-10-9(5-8)11(14)4-7(6-12)13-10/h2-5H,6,12H2,1H3,(H,13,14)

Standard InChI Key:  YZGHWMUPZUVDCE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   21.6294   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6282   -3.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3363   -3.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3345   -2.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0431   -2.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0465   -3.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7589   -3.9777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4724   -3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4691   -2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7521   -2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7476   -1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1813   -3.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8879   -3.5606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9216   -2.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2140   -2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4548873

   2-(aminomethyl)-6-methoxy-1H-quinolin-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 204.23

Molecular Weight (Monoisotopic): 204.0899

AlogP: 1.00

#Rotatable Bonds: 2

Polar Surface Area: 68.11

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.10

CX LogP: 0.84

CX LogD: -0.85

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.77

Np Likeness Score: -0.02

References

1.  (2017)  Quinolinone lysyl oxidase-like 2 inhibitors and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data