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

ID: ALA4540376

PubChem CID: 24826043

Max Phase: Preclinical

Molecular Formula: C10H8FNO

Molecular Weight: 177.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C=C(c2ccc(F)cc2)CN1

Standard InChI:  InChI=1S/C10H8FNO/c11-9-3-1-7(2-4-9)8-5-10(13)12-6-8/h1-5H,6H2,(H,12,13)

Standard InChI Key:  HUSKXUSLIKYINC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   28.5673  -18.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5661  -19.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2742  -19.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9838  -19.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9810  -18.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2724  -17.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8581  -19.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1164  -19.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5691  -19.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9771  -20.4345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7765  -20.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7564  -19.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6872  -17.8109    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
  9 12  2  0
  5 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4540376

   3-(4-Fluorophenyl)-1,2-dihydropyrrol-5-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: 177.18

Molecular Weight (Monoisotopic): 177.0590

AlogP: 1.34

#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: 9.85

CX Basic pKa: ┄

CX LogP: 1.23

CX LogD: 1.23

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.69

Np Likeness Score: -0.16

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