N-(6-(2-ethylphenyl)pyridazin-3-yl)-4-methylbenzenesulfonamide

ID: ALA4776854

PubChem CID: 162643157

Max Phase: Preclinical

Molecular Formula: C19H19N3O2S

Molecular Weight: 353.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccccc1-c1ccc(NS(=O)(=O)c2ccc(C)cc2)nn1

Standard InChI:  InChI=1S/C19H19N3O2S/c1-3-15-6-4-5-7-17(15)18-12-13-19(21-20-18)22-25(23,24)16-10-8-14(2)9-11-16/h4-13H,3H2,1-2H3,(H,21,22)

Standard InChI Key:  XDOSUKCIPXDELO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.7674   -4.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630   -3.6155    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540   -4.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344   -3.6278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -4.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -4.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510   -4.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481   -3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395   -3.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195   -4.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -4.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -5.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232   -6.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278   -5.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543   -3.2129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0697   -3.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7774   -3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4831   -3.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4804   -2.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662   -1.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0634   -2.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860   -1.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363   -6.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379   -6.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5 10  1  0
  8 16  1  0
 16  2  1  0
  2 17  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
 20 23  1  0
 15 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776854

   ---

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: 353.45

Molecular Weight (Monoisotopic): 353.1198

AlogP: 3.82

#Rotatable Bonds: 5

Polar Surface Area: 71.95

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.24

CX Basic pKa: ┄

CX LogP: 4.36

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -1.55

References

1. Kimura H,Suda H,Kassai M,Endo M,Deai Y,Yahata M,Miyajima M,Isobe Y.  (2021)  N-(6-phenylpyridazin-3-yl)benzenesulfonamides as highly potent, brain-permeable, and orally active kynurenine monooxygenase inhibitors.,  33  [PMID:33359168] [10.1016/j.bmcl.2020.127753]

Source

Source(1):

• Scientific Literature