2-(4-Fluorophenyl)-6-(2-(3-methylphenyl)ethenyl)pyridazin-3(2H)-one

ID: ALA4574755

PubChem CID: 155563845

Max Phase: Preclinical

Molecular Formula: C19H15FN2O

Molecular Weight: 306.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(/C=C/c2ccc(=O)n(-c3ccc(F)cc3)n2)c1

Standard InChI:  InChI=1S/C19H15FN2O/c1-14-3-2-4-15(13-14)5-8-17-9-12-19(23)22(21-17)18-10-6-16(20)7-11-18/h2-13H,1H3/b8-5+

Standard InChI Key:  UYTNBGXLSCOIDY-VMPITWQZSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   30.8923  -17.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4796  -18.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8822  -19.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7033  -19.0876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1201  -18.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7118  -17.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6583  -18.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2416  -19.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4203  -19.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9414  -18.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0192  -18.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1986  -18.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7812  -19.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1943  -19.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0135  -19.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7801  -20.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1108  -19.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6915  -20.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0986  -21.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9207  -21.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3341  -20.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9288  -19.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3254  -21.9412    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  5 10  2  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 14 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  4 17  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4574755

   ---

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: 306.34

Molecular Weight (Monoisotopic): 306.1168

AlogP: 3.85

#Rotatable Bonds: 3

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -1.43

References

1. Ahmed EM, Kassab AE, El-Malah AA, Hassan MSA..  (2019)  Synthesis and biological evaluation of pyridazinone derivatives as selective COX-2 inhibitors and potential anti-inflammatory agents.,  171  [PMID:30904755] [10.1016/j.ejmech.2019.03.036]

Source

Source(1):

• Scientific Literature