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

ID: ALA4529760

PubChem CID: 155545715

Max Phase: Preclinical

Molecular Formula: C13H14N2O2

Molecular Weight: 230.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1/C=C/C1=NNC(=O)CC1

Standard InChI:  InChI=1S/C13H14N2O2/c1-17-12-5-3-2-4-10(12)6-7-11-8-9-13(16)15-14-11/h2-7H,8-9H2,1H3,(H,15,16)/b7-6+

Standard InChI Key:  XIVRHAJXASAYOU-VOTSOKGWSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.2899   -2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798   -3.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1009   -3.5651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5177   -2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1094   -2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   -3.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3390   -2.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -2.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919   -4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192   -4.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -4.9701    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
 15 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4529760

   ---

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: 230.27

Molecular Weight (Monoisotopic): 230.1055

AlogP: 1.97

#Rotatable Bonds: 3

Polar Surface Area: 50.69

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: 1.93

CX LogP: 1.78

CX LogD: 1.78

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.86

Np Likeness Score: -0.57

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