2-(2-Methylphenoxy)-N-(2-quinolyl)acetamide

ID: ALA4517502

PubChem CID: 51193466

Max Phase: Preclinical

Molecular Formula: C18H16N2O2

Molecular Weight: 292.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1OCC(=O)Nc1ccc2ccccc2n1

Standard InChI:  InChI=1S/C18H16N2O2/c1-13-6-2-5-9-16(13)22-12-18(21)20-17-11-10-14-7-3-4-8-15(14)19-17/h2-11H,12H2,1H3,(H,19,20,21)

Standard InChI Key:  WYXDQNSKBLMKDE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   32.0052   -9.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0041  -10.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7121  -10.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4218  -10.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4190   -9.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7104   -8.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1251   -8.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8344   -9.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5405   -8.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2498   -9.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5375   -8.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9560   -8.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7079   -8.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6652   -9.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.3642   -8.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6617   -7.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3700   -8.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0651   -9.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7723   -8.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7743   -8.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0727   -7.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9529   -8.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
  6 13  1  0
 12 14  2  0
 14 15  1  0
 16 17  1  0
 17 15  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
 12 22  1  0
 22 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4517502

   2-(2-methylphenoxy)-N-quinolin-2-ylacetamide

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: 292.34

Molecular Weight (Monoisotopic): 292.1212

AlogP: 3.56

#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: 11.61

CX Basic pKa: 3.38

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -1.66

References

1. Atkinson BN, Steadman D, Zhao Y, Sipthorp J, Vecchia L, Ruza RR, Jeganathan F, Lines G, Frew S, Monaghan A, Kjær S, Bictash M, Jones EY, Fish PV..  (2019)  Discovery of 2-phenoxyacetamides as inhibitors of the Wnt-depalmitoleating enzyme NOTUM from an X-ray fragment screen.,  10  (8): [PMID:31534655] [10.1039/C9MD00096H]

Source

Source(1):

• Scientific Literature