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

ID: ALA4749459

PubChem CID: 162651855

Max Phase: Preclinical

Molecular Formula: C19H20N4O2S

Molecular Weight: 368.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2ccc(-c3cccc(N(C)C)c3)nn2)cc1

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

Standard InChI Key:  XFFWPEPSMIPLHO-UHFFFAOYSA-N

Molfile:  

 
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    7.9986   -9.5958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5896  -10.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -9.6081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689  -10.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769  -10.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4627  -10.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550  -10.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475  -10.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1160   -8.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6990   -8.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8216   -7.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403  -10.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -9.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321  -10.8307    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:

   

   ALA4749459

   ---

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: 6.26

CX Basic pKa: 4.77

CX LogP: 3.32

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.88

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