N-(4-methoxyphenyl)-3-oxododecanamide

ID: ALA5267206

Max Phase: Preclinical

Molecular Formula: C19H29NO3

Molecular Weight: 319.44

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC(=O)CC(=O)Nc1ccc(OC)cc1

Standard InChI:  InChI=1S/C19H29NO3/c1-3-4-5-6-7-8-9-10-17(21)15-19(22)20-16-11-13-18(23-2)14-12-16/h11-14H,3-10,15H2,1-2H3,(H,20,22)

Standard InChI Key:  DBWZNLMHXPMLIN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.6240    0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920   -0.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357   -0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3357    0.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472    0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 10 20  2  0
  8 21  2  0
  1 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5267206

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 319.44

Molecular Weight (Monoisotopic): 319.2147

AlogP: 4.73

#Rotatable Bonds: 12

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.56

CX Basic pKa: ┄

CX LogP: 5.09

CX LogD: 5.09

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.45

Np Likeness Score: -0.23

References

1. Ampomah-Wireko M, Luo C, Cao Y, Wang H, Nininahazwe L, Wu C..  (2021)  Chemical probe of AHL modulators on quorum sensing in Gram-Negative Bacteria and as antiproliferative agents: A review.,  226  [PMID:34626877] [10.1016/j.ejmech.2021.113864]

Source

Source(1):

• Scientific Literature