N-(3-methoxyphenyl)-3-oxopentanamide

ID: ALA4544667

PubChem CID: 155553054

Max Phase: Preclinical

Molecular Formula: C12H15NO3

Molecular Weight: 221.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)CC(=O)Nc1cccc(OC)c1

Standard InChI:  InChI=1S/C12H15NO3/c1-3-10(14)8-12(15)13-9-5-4-6-11(7-9)16-2/h4-7H,3,8H2,1-2H3,(H,13,15)

Standard InChI Key:  WTCFHPFCQXRIJX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   13.9211  -17.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6330  -16.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2093  -16.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6330  -16.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448  -17.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0566  -16.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7644  -17.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0566  -16.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4762  -16.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868  -17.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8982  -16.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8986  -16.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1818  -15.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4734  -16.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6098  -17.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6094  -18.2022    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
 11 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4544667

   ---

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: 221.26

Molecular Weight (Monoisotopic): 221.1052

AlogP: 2.00

#Rotatable Bonds: 5

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: 10.80

CX Basic pKa: ┄

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: -1.07

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