3-(2-(4-bromophenyl)hydrazono)-5-phenylfuran-2(3H)-one

ID: ALA4521165

PubChem CID: 155542368

Max Phase: Preclinical

Molecular Formula: C16H11BrN2O2

Molecular Weight: 343.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1OC(c2ccccc2)=C/C1=N/Nc1ccc(Br)cc1

Standard InChI:  InChI=1S/C16H11BrN2O2/c17-12-6-8-13(9-7-12)18-19-14-10-15(21-16(14)20)11-4-2-1-3-5-11/h1-10,18H/b19-14-

Standard InChI Key:  ZIJVTWUJHKGZCE-RGEXLXHISA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   40.4427   -5.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.2640   -5.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5184   -4.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8554   -3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1925   -4.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7477   -5.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.3000   -4.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.9107   -4.6827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.6924   -4.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2989   -4.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0800   -4.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2516   -3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6361   -3.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8574   -3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4133   -4.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2441   -3.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4635   -3.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8514   -3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0251   -4.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8055   -4.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0330   -3.6736    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  3  7  2  0
  7  8  1  0
  8  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
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  5 15  1  0
 12 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521165

   ---

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: 343.18

Molecular Weight (Monoisotopic): 342.0004

AlogP: 3.81

#Rotatable Bonds: 3

Polar Surface Area: 50.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.31

CX Basic pKa: 0.15

CX LogP: 4.92

CX LogD: 4.87

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -0.48

References

1. Husain A, Khan SA, Iram F, Iqbal MA, Asif M..  (2019)  Insights into the chemistry and therapeutic potential of furanones: A versatile pharmacophore.,  171  [PMID:30909021] [10.1016/j.ejmech.2019.03.021]

Source

Source(1):

• Scientific Literature