6-(2-(Pyridin-3-yl)ethenyl)-4,5-dihydropyridazin-3(2H)-one

ID: ALA4536976

PubChem CID: 20402500

Max Phase: Preclinical

Molecular Formula: C11H11N3O

Molecular Weight: 201.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCC(/C=C/c2cccnc2)=NN1

Standard InChI:  InChI=1S/C11H11N3O/c15-11-6-5-10(13-14-11)4-3-9-2-1-7-12-8-9/h1-4,7-8H,5-6H2,(H,14,15)/b4-3+

Standard InChI Key:  HDYDKRBRUUPOGL-ONEGZZNKSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   17.6687  -10.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2559  -11.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6585  -11.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4796  -11.7577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8965  -11.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4881  -10.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4346  -11.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0180  -11.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1967  -11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7178  -11.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7955  -11.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9750  -11.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5575  -11.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9707  -12.4485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7899  -12.4499    0.0000 C   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
M  END

Alternative Forms

1. Parent:

   

   ALA4536976

   3-[(E)-2-pyridin-3-ylethenyl]-4,5-dihydro-1H-pyridazin-6-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: 201.23

Molecular Weight (Monoisotopic): 201.0902

AlogP: 1.36

#Rotatable Bonds: 2

Polar Surface Area: 54.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.82

CX Basic pKa: 4.87

CX LogP: 0.72

CX LogD: 0.72

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.79

Np Likeness Score: -0.88

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