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

ID: ALA4751196

PubChem CID: 162651042

Max Phase: Preclinical

Molecular Formula: C19H20N4O2S

Molecular Weight: 368.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N(C)C)cc3)nn2)cc1

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

Standard InChI Key:  NAIOIVYCVSYWBW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.6601   -3.5948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512   -4.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -3.6072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -4.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385   -4.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5367   -3.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243   -4.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -4.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -4.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -5.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9515   -3.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0745   -3.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7802   -3.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7776   -2.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0634   -1.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3606   -2.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4832   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -6.0585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926   -5.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -6.8757    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:

   

   ALA4751196

   ---

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: 4.17

CX LogP: 3.51

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.84

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