4-(2-Fluorophenyl)-3-methyl-5-methylene-1,5-dihydro-2H-pyrrol-2-one

ID: ALA4567159

PubChem CID: 155544835

Max Phase: Preclinical

Molecular Formula: C12H10FNO

Molecular Weight: 203.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1NC(=O)C(C)=C1c1ccccc1F

Standard InChI:  InChI=1S/C12H10FNO/c1-7-11(8(2)14-12(7)15)9-5-3-4-6-10(9)13/h3-6H,2H2,1H3,(H,14,15)

Standard InChI Key:  VNRWNAOUGFOPGQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   36.8671  -13.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8660  -14.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5740  -14.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2837  -14.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2808  -13.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5722  -12.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1579  -14.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4162  -14.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8689  -14.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2770  -15.4364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0764  -15.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2482  -13.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0563  -14.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.6848  -15.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5738  -15.2734    0.0000 F   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
  8 12  1  0
  9 13  2  0
 11 14  2  0
  3 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4567159

   ---

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: 203.22

Molecular Weight (Monoisotopic): 203.0746

AlogP: 2.24

#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: 11.19

CX Basic pKa: ┄

CX LogP: 1.85

CX LogD: 1.85

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: -0.17

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