4-methyl-N-(6-(1-methyl-1H-indol-7-yl)pyridazin-3-yl)benzenesulfonamide

ID: ALA4790147

PubChem CID: 147928416

Max Phase: Preclinical

Molecular Formula: C20H18N4O2S

Molecular Weight: 378.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2ccc(-c3cccc4ccn(C)c34)nn2)cc1

Standard InChI:  InChI=1S/C20H18N4O2S/c1-14-6-8-16(9-7-14)27(25,26)23-19-11-10-18(21-22-19)17-5-3-4-15-12-13-24(2)20(15)17/h3-13H,1-2H3,(H,22,23)

Standard InChI Key:  IJJQUAPWDFMKME-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.2555   -9.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8510   -8.7910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.4421   -9.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0225   -8.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0213   -9.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7294  -10.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4390   -9.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4362   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7276   -8.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3152  -10.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6075   -9.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9000  -10.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8989  -10.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1424   -8.3885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5578   -8.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2654   -8.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9711   -8.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9685   -7.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2543   -7.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5515   -7.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6741   -7.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3159  -10.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6162  -11.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7915  -12.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5996  -12.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9236  -11.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7215  -11.2067    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
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  5 10  1  0
  8 14  1  0
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 25 26  1  0
 26 22  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790147

   ---

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: 378.46

Molecular Weight (Monoisotopic): 378.1150

AlogP: 3.74

#Rotatable Bonds: 4

Polar Surface Area: 76.88

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.22

CX Basic pKa: ┄

CX LogP: 3.73

CX LogD: 2.95

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.41

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