4-methyl-N-(6-(quinolin-8-yl)pyridazin-3-yl)benzenesulfonamide

ID: ALA4764672

PubChem CID: 149094700

Max Phase: Preclinical

Molecular Formula: C20H16N4O2S

Molecular Weight: 376.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2ccc(-c3cccc4cccnc34)nn2)cc1

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

Standard InChI Key:  QTGXPMJSEBIRGK-UHFFFAOYSA-N

Molfile:  

 
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   41.4580   -4.4657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   41.0490   -5.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6294   -4.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6283   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3363   -5.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0460   -5.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0432   -4.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3346   -4.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9222   -5.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2145   -5.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5069   -5.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5059   -6.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7493   -4.0631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.1647   -4.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8724   -4.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5781   -4.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5755   -3.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8612   -2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1585   -3.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2811   -2.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9229   -6.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2189   -6.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2209   -7.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9262   -8.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6309   -7.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6254   -6.9210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  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:

   

   ALA4764672

   ---

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: 6.21

CX Basic pKa: 3.58

CX LogP: 3.56

CX LogD: 2.79

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.59

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