N-(6-(3-chlorophenyl)pyridazin-3-yl)-3-(dimethylamino)benzenesulfonamide

ID: ALA4762842

PubChem CID: 147271091

Max Phase: Preclinical

Molecular Formula: C18H17ClN4O2S

Molecular Weight: 388.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1cccc(S(=O)(=O)Nc2ccc(-c3cccc(Cl)c3)nn2)c1

Standard InChI:  InChI=1S/C18H17ClN4O2S/c1-23(2)15-7-4-8-16(12-15)26(24,25)22-18-10-9-17(20-21-18)13-5-3-6-14(19)11-13/h3-12H,1-2H3,(H,21,22)

Standard InChI Key:  CQKVCGSBNYNGDK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   32.0108  -17.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6063  -17.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.1973  -17.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7777  -17.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7766  -18.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4846  -18.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1943  -18.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1915  -17.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4829  -16.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0705  -18.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3628  -18.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6553  -18.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6542  -19.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3665  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0712  -19.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9481  -18.0336    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.8976  -16.8039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3131  -16.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0207  -17.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7264  -16.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7238  -15.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0095  -15.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3068  -15.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4354  -17.2036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4381  -18.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1418  -16.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5 10  1  0
 12 16  1  0
  8 17  1  0
 17  2  1  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4762842

   ---

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: 388.88

Molecular Weight (Monoisotopic): 388.0761

AlogP: 3.66

#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: 6.09

CX Basic pKa: 2.05

CX LogP: 3.60

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -2.12

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