3-oxo-N-(2-oxocyclohexyl)pentanamide

ID: ALA4522587

PubChem CID: 155543620

Max Phase: Preclinical

Molecular Formula: C11H17NO3

Molecular Weight: 211.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)CC(=O)NC1CCCCC1=O

Standard InChI:  InChI=1S/C11H17NO3/c1-2-8(13)7-11(15)12-9-5-3-4-6-10(9)14/h9H,2-7H2,1H3,(H,12,15)

Standard InChI Key:  QQKGNWGJDKDESC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.9609  -21.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728  -21.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491  -21.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728  -20.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805  -21.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0923  -21.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8041  -21.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0923  -20.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160  -21.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229  -21.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326  -21.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9369  -20.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2252  -19.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5093  -20.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2201  -22.4081    0.0000 O   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  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4522587

   ---

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: 211.26

Molecular Weight (Monoisotopic): 211.1208

AlogP: 0.98

#Rotatable Bonds: 4

Polar Surface Area: 63.24

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.66

CX Basic pKa: ┄

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: 0.00

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