N-(6-(3-chlorophenyl)pyridazin-3-yl)-3-methylbenzenesulfonamide

ID: ALA4791546

PubChem CID: 152822631

Max Phase: Preclinical

Molecular Formula: C17H14ClN3O2S

Molecular Weight: 359.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(S(=O)(=O)Nc2ccc(-c3cccc(Cl)c3)nn2)c1

Standard InChI:  InChI=1S/C17H14ClN3O2S/c1-12-4-2-7-15(10-12)24(22,23)21-17-9-8-16(19-20-17)13-5-3-6-14(18)11-13/h2-11H,1H3,(H,20,21)

Standard InChI Key:  SUFABSSWBUEZDT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   31.3050   -4.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9006   -3.8218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.4916   -4.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0720   -3.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0708   -4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7789   -5.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4886   -4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4857   -3.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7771   -3.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3647   -5.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6570   -4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9495   -5.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9484   -5.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6608   -6.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3654   -5.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2423   -4.6490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.1919   -3.4193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6073   -3.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3150   -3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0206   -3.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0180   -2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3038   -2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6010   -2.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7297   -3.8190    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
 12 16  1  0
  8 17  1  0
 17  2  1  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 20 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4791546

   ---

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: 359.84

Molecular Weight (Monoisotopic): 359.0495

AlogP: 3.91

#Rotatable Bonds: 4

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: 6.13

CX Basic pKa: ┄

CX LogP: 4.01

CX LogD: 3.21

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -2.19

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