N-(2-(2-Methoxyquinolin-8-yl)ethyl)acetamide

ID: ALA4102177

PubChem CID: 137660333

Max Phase: Preclinical

Molecular Formula: C14H16N2O2

Molecular Weight: 244.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2cccc(CCNC(C)=O)c2n1

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

Standard InChI Key:  JOEAUASPZYBRHH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8533  -19.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630  -19.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602  -18.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516  -17.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1453  -19.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476  -18.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416  -17.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330  -18.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346  -19.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412  -19.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252  -17.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250  -16.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481  -16.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540  -16.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505  -15.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565  -15.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530  -14.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659  -15.7608    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:

   

   ALA4102177

   ---

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: 2.13

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: -1.20

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