3-oxo-N-phenylundecanamide

ID: ALA4474499

PubChem CID: 155537047

Max Phase: Preclinical

Molecular Formula: C17H25NO2

Molecular Weight: 275.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCC(=O)CC(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C17H25NO2/c1-2-3-4-5-6-10-13-16(19)14-17(20)18-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3,(H,18,20)

Standard InChI Key:  OGPXIHNIKGFTIV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   17.7848  -10.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4980  -10.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2113  -10.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9244  -10.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6376  -10.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3509  -10.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0600  -10.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7731  -10.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4863  -10.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1996  -10.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9128  -10.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4863   -9.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9128   -9.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6283  -10.8802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3432  -10.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0554  -10.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7656  -10.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7656   -9.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0494   -9.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3379   -9.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474499

   ---

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: 275.39

Molecular Weight (Monoisotopic): 275.1885

AlogP: 4.33

#Rotatable Bonds: 10

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.53

CX Basic pKa: ┄

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.51

Np Likeness Score: -0.24

References

1. Chbib C..  (2020)  Impact of the structure-activity relationship of AHL analogues on quorum sensing in Gram-negative bacteria.,  28  (3): [PMID:31918952] [10.1016/j.bmc.2019.115282]

Source

Source(1):

• Scientific Literature