N-(6-(2-(dimethylamino)phenyl)pyridazin-3-yl)-4-methylbenzenesulfonamide

ID: ALA4760680

PubChem CID: 153061338

Max Phase: Preclinical

Molecular Formula: C19H20N4O2S

Molecular Weight: 368.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3N(C)C)nn2)cc1

Standard InChI:  InChI=1S/C19H20N4O2S/c1-14-8-10-15(11-9-14)26(24,25)22-19-13-12-17(20-21-19)16-6-4-5-7-18(16)23(2)3/h4-13H,1-3H3,(H,21,22)

Standard InChI Key:  VJMUUXATLZULPS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.5693  -16.5543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604  -17.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7408  -16.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396  -17.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477  -17.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4459  -16.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335  -17.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258  -17.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183  -17.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9837  -16.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6894  -16.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868  -15.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2698  -15.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924  -14.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273  -16.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358  -16.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203  -16.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4760680

   ---

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: 368.46

Molecular Weight (Monoisotopic): 368.1307

AlogP: 3.32

#Rotatable Bonds: 5

Polar Surface Area: 75.19

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.24

CX Basic pKa: 4.04

CX LogP: 3.51

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.61

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