N-(6-(3-chlorophenyl)pyridazin-3-yl)-2-(dimethylamino)benzenesulfonamide

ID: ALA4784999

PubChem CID: 162666052

Max Phase: Preclinical

Molecular Formula: C18H17ClN4O2S

Molecular Weight: 388.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccccc1S(=O)(=O)Nc1ccc(-c2cccc(Cl)c2)nn1

Standard InChI:  InChI=1S/C18H17ClN4O2S/c1-23(2)16-8-3-4-9-17(16)26(24,25)22-18-11-10-15(20-21-18)13-6-5-7-14(19)12-13/h3-12H,1-2H3,(H,21,22)

Standard InChI Key:  GSLUYVFIYGFIGV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   42.1225   -4.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.7180   -4.1520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   41.3091   -4.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.8895   -4.1643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8883   -4.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5964   -5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3060   -4.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3032   -4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5946   -3.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1822   -5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4745   -4.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7670   -5.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7659   -6.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4782   -6.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1829   -6.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0598   -4.9792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   41.0094   -3.7495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4248   -3.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1324   -4.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8381   -3.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8355   -2.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1213   -2.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4185   -2.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1335   -4.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4263   -5.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8417   -5.3784    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
 19 24  1  0
 24 25  1  0
 24 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4784999

   ---

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: 388.88

Molecular Weight (Monoisotopic): 388.0761

AlogP: 3.66

#Rotatable Bonds: 5

Polar Surface Area: 75.19

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.07

CX Basic pKa: 0.07

CX LogP: 3.60

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -1.97

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