3-oxo-N-phenylpentanamide

ID: ALA4549418

Cas Number: 16682-97-6

PubChem CID: 13352902

Max Phase: Preclinical

Molecular Formula: C11H13NO2

Molecular Weight: 191.23

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H13NO2/c1-2-10(13)8-11(14)12-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,14)

Standard InChI Key:  HGXLVMRQQYHNGJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.5069  -16.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146  -16.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992  -16.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146  -15.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224  -16.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301  -16.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378  -16.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301  -15.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455  -16.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520  -16.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4592  -16.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596  -15.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470  -15.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0427  -15.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4549418

   3-oxo-N-phenylpentanamide

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: 191.23

Molecular Weight (Monoisotopic): 191.0946

AlogP: 1.99

#Rotatable Bonds: 4

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: 10.87

CX Basic pKa: ┄

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.74

Np Likeness Score: -0.88

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