2-(4-Fluorophenyl)-6-(2-(3-Methylphenyl)ethenyl)-4,5-dihydropyridazin-3(2H)-one

ID: ALA4547736

PubChem CID: 155553429

Max Phase: Preclinical

Molecular Formula: C19H17FN2O

Molecular Weight: 308.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(/C=C/C2=NN(c3ccc(F)cc3)C(=O)CC2)c1

Standard InChI:  InChI=1S/C19H17FN2O/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/h2-8,10-11,13H,9,12H2,1H3/b8-5+

Standard InChI Key:  AEOWNQLDGCXORX-VMPITWQZSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.2569   -9.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442  -10.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468  -10.9419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678  -10.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4847  -10.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763   -9.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228  -10.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062  -10.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849  -10.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3060  -10.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838  -10.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457  -10.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589  -11.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781  -11.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447  -12.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754  -11.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560  -12.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631  -13.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2853  -13.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6987  -12.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933  -11.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6899  -13.8023    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  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:

   

   ALA4547736

   ---

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: 308.36

Molecular Weight (Monoisotopic): 308.1325

AlogP: 4.33

#Rotatable Bonds: 3

Polar Surface Area: 32.67

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: -1.23

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