2-(2-chlorophenyl)-6-(2-ethylphenylamino)pyridazin-3(2H)-one

ID: ALA373545

PubChem CID: 23647365

Max Phase: Preclinical

Molecular Formula: C18H16ClN3O

Molecular Weight: 325.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccccc1Nc1ccc(=O)n(-c2ccccc2Cl)n1

Standard InChI:  InChI=1S/C18H16ClN3O/c1-2-13-7-3-5-9-15(13)20-17-11-12-18(23)22(21-17)16-10-6-4-8-14(16)19/h3-12H,2H2,1H3,(H,20,21)

Standard InChI Key:  KBABFGQMTVNGBH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.6819   -6.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6807   -7.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956   -8.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120   -7.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1091   -6.9588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938   -6.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3884   -5.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1033   -5.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1012   -4.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850   -4.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6694   -4.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750   -5.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629   -5.7366    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9673   -6.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8271   -8.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5409   -7.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2527   -8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9660   -7.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9652   -6.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2450   -6.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5347   -6.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2555   -9.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5424   -9.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
 12  7  1  0
  6  7  1  0
  6  1  1  0
 12 13  1  0
  1  2  1  0
  1 14  2  0
  3  4  1  0
  4 15  1  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  4  5  2  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  2  3  2  0
 20 21  2  0
 21 16  1  0
 10 11  1  0
 17 22  1  0
  5  6  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA373545

   2-(2-Chlorophenyl)-6-[(2-ethylphenyl)amino]-2,3-dihydropyridazin-3-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 325.80

Molecular Weight (Monoisotopic): 325.0982

AlogP: 4.19

#Rotatable Bonds: 4

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -1.58

References

1. Natarajan SR, Heller ST, Nam K, Singh SB, Scapin G, Patel S, Thompson JE, Fitzgerald CE, O'Keefe SJ..  (2006)  p38 MAP kinase inhibitors. Part 6: 2-arylpyridazin-3-ones as templates for inhibitor design.,  16  (22): [PMID:16945533] [10.1016/j.bmcl.2006.08.074]

Source

Source(1):

• Scientific Literature