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

ID: ALA4756311

PubChem CID: 140306956

Max Phase: Preclinical

Molecular Formula: C20H20N4O2S

Molecular Weight: 380.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2ccc(-c3cccc4c3N(C)CC4)nn2)cc1

Standard InChI:  InChI=1S/C20H20N4O2S/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/h3-11H,12-13H2,1-2H3,(H,22,23)

Standard InChI Key:  UQKJBEJFOVTNBF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.5155  -16.0838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.1065  -16.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6869  -16.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6858  -16.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3938  -17.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1035  -16.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1007  -16.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3921  -15.6873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9797  -17.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2720  -16.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5645  -17.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5634  -18.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8068  -15.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2223  -15.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9299  -16.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6356  -15.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6330  -14.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9187  -14.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2160  -14.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3386  -14.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9804  -18.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2807  -18.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4560  -19.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2641  -19.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5880  -18.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3859  -18.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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  4  5  2  0
  5  6  1  0
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  7  8  1  0
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  9  4  1  0
 10 11  2  0
 11 12  1  0
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  5 10  1  0
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 26 22  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4756311

   ---

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: 380.47

Molecular Weight (Monoisotopic): 380.1307

AlogP: 3.25

#Rotatable Bonds: 4

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: 6.23

CX Basic pKa: 3.30

CX LogP: 3.55

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -1.34

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