N-(2-(3-Methoxyquinolin-5-yl)ethyl)acetamide

ID: ALA4094436

PubChem CID: 137655435

Max Phase: Preclinical

Molecular Formula: C14H16N2O2

Molecular Weight: 244.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cnc2cccc(CCNC(C)=O)c2c1

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

Standard InChI Key:  LINLXCCCXBGFFA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.4169   -4.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1265   -4.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1237   -3.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -2.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7088   -4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111   -3.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052   -2.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2965   -3.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981   -4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0047   -4.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887   -2.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885   -2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116   -2.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1175   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1140   -0.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8200   -0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8165    0.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5294   -0.8862    0.0000 C   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
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4094436

   ---

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: 3.63

CX LogP: 1.21

CX LogD: 1.21

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: -0.87

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