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

ID: ALA4743950

PubChem CID: 162646634

Max Phase: Preclinical

Molecular Formula: C18H17N3O3S

Molecular Weight: 355.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1ccc(NS(=O)(=O)c2ccc(C)cc2)nn1

Standard InChI:  InChI=1S/C18H17N3O3S/c1-13-7-9-14(10-8-13)25(22,23)21-18-12-11-16(19-20-18)15-5-3-4-6-17(15)24-2/h3-12H,1-2H3,(H,20,21)

Standard InChI Key:  PWDCPNJKIPMIGM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   42.1390  -16.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.7345  -16.2200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   41.3256  -16.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9060  -16.2324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9048  -17.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6129  -17.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3225  -17.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3197  -16.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6111  -15.8235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1987  -17.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4910  -17.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7835  -17.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7824  -18.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4947  -18.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1994  -18.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0259  -15.8175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4413  -15.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1489  -16.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8546  -15.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8520  -14.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1378  -14.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4350  -15.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5576  -14.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9079  -18.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9095  -19.4984    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:

   

   ALA4743950

   ---

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: 355.42

Molecular Weight (Monoisotopic): 355.0991

AlogP: 3.26

#Rotatable Bonds: 5

Polar Surface Area: 81.18

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.21

CX Basic pKa: ┄

CX LogP: 3.25

CX LogD: 2.47

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -1.56

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