5-Methylene-4-phenyl-1,5-dihydro-2H-pyrrol-2-one

ID: ALA4560102

PubChem CID: 16663238

Max Phase: Preclinical

Molecular Formula: C11H9NO

Molecular Weight: 171.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1NC(=O)C=C1c1ccccc1

Standard InChI:  InChI=1S/C11H9NO/c1-8-10(7-11(13)12-8)9-5-3-2-4-6-9/h2-7H,1H2,(H,12,13)

Standard InChI Key:  PKUIULORVYDFJP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   10.5271   -0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5260   -1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2340   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9437   -1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409   -0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2323   -0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8180   -1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0762   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5289   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9370   -2.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7364   -2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7163   -2.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3448   -3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  9 12  2  0
 11 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4560102

   5-Methylidene-4-phenylpyrrol-2-one

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: 171.20

Molecular Weight (Monoisotopic): 171.0684

AlogP: 1.71

#Rotatable Bonds: 1

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.96

CX Basic pKa: ┄

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.68

Np Likeness Score: 0.64

References

1. Almohaywi B, Yu TT, Iskander G, Chan DSH, Ho KKK, Rice S, Black DS, Griffith R, Kumar N..  (2019)  Dihydropyrrolones as bacterial quorum sensing inhibitors.,  29  (9): [PMID:30857746] [10.1016/j.bmcl.2019.03.004]

Source

Source(1):

• Scientific Literature