4-methyl-N-(6-(2-morpholinophenyl)pyridazin-3-yl)benzenesulfonamide

ID: ALA4762572

PubChem CID: 162660017

Max Phase: Preclinical

Molecular Formula: C21H22N4O3S

Molecular Weight: 410.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3N3CCOCC3)nn2)cc1

Standard InChI:  InChI=1S/C21H22N4O3S/c1-16-6-8-17(9-7-16)29(26,27)24-21-11-10-19(22-23-21)18-4-2-3-5-20(18)25-12-14-28-15-13-25/h2-11H,12-15H2,1H3,(H,23,24)

Standard InChI Key:  XZGDUTIRVGJUGN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.8437  -16.7731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4347  -17.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0151  -16.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0140  -17.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7220  -18.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4317  -17.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4289  -16.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7203  -16.3765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3079  -18.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8926  -18.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6039  -19.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3086  -18.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1350  -16.3705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5505  -16.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2581  -16.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9638  -16.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9612  -15.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2469  -15.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5442  -15.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6668  -15.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5984  -16.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3087  -16.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3121  -15.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6070  -15.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8967  -15.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8916  -16.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0
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  5 10  1  0
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  2 17  1  0
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 20 23  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4762572

   ---

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: 410.50

Molecular Weight (Monoisotopic): 410.1413

AlogP: 3.09

#Rotatable Bonds: 5

Polar Surface Area: 84.42

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.23

CX Basic pKa: 0.57

CX LogP: 3.29

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.70

Np Likeness Score: -1.73

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