N-(6-(isoquinolin-8-yl)pyridazin-3-yl)-4-methylbenzenesulfonamide

ID: ALA4745015

PubChem CID: 162648702

Max Phase: Preclinical

Molecular Formula: C20H16N4O2S

Molecular Weight: 376.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2ccc(-c3cccc4ccncc34)nn2)cc1

Standard InChI:  InChI=1S/C20H16N4O2S/c1-14-5-7-16(8-6-14)27(25,26)24-20-10-9-19(22-23-20)17-4-2-3-15-11-12-21-13-18(15)17/h2-13H,1H3,(H,23,24)

Standard InChI Key:  AHIPCGFLKFIEKL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   41.4869   -9.7857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   41.0779  -10.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6583   -9.7980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6572  -10.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3652  -11.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0749  -10.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0721   -9.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3634   -9.3891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9511  -11.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2434  -10.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5358  -11.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5347  -11.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7782   -9.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.1936   -9.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9013   -9.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6070   -9.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6043   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8901   -8.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1874   -8.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3100   -8.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9517  -11.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2478  -12.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2498  -13.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9551  -13.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6598  -13.0513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6543  -12.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0
  5  6  1  0
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  7  8  1  0
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  9  4  1  0
 10 11  2  0
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  5 10  1  0
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 27 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4745015

   ---

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: 376.44

Molecular Weight (Monoisotopic): 376.0994

AlogP: 3.80

#Rotatable Bonds: 4

Polar Surface Area: 84.84

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.26

CX Basic pKa: 4.95

CX LogP: 2.97

CX LogD: 2.41

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.54

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