N-(2-(2-Methoxyquinolin-7-yl)ethyl)acetamide

ID: ALA4073867

PubChem CID: 137640743

Max Phase: Preclinical

Molecular Formula: C14H16N2O2

Molecular Weight: 244.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2ccc(CCNC(C)=O)cc2n1

Standard InChI:  InChI=1S/C14H16N2O2/c1-10(17)15-8-7-11-3-4-12-5-6-14(18-2)16-13(12)9-11/h3-6,9H,7-8H2,1-2H3,(H,15,17)

Standard InChI Key:  OSQYQPIYGUJVKI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8203  -24.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300  -24.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272  -23.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185  -23.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123  -24.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146  -23.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086  -23.0766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999  -23.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016  -24.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081  -24.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922  -23.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920  -22.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333  -23.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9426  -23.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6487  -23.0637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3580  -23.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641  -23.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3611  -24.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  2  0
  8 11  1  0
 11 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4073867

   ---

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

Calculated Properties

Molecular Weight: 244.29

Molecular Weight (Monoisotopic): 244.1212

AlogP: 1.92

#Rotatable Bonds: 4

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.04

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: -1.10

References

1. Landagaray E, Ettaoussi M, Rami M, Boutin JA, Caignard DH, Delagrange P, Melnyk P, Berthelot P, Yous S..  (2017)  New quinolinic derivatives as melatonergic ligands: Synthesis and pharmacological evaluation.,  127  [PMID:28131094] [10.1016/j.ejmech.2016.12.013]

Source

Source(1):

• Scientific Literature