4-(5-Hydroxy-2-methyl-4-oxopyridin-1(4H)-yl)-N-methylbenzenesulfonamide

ID: ALA4534691

PubChem CID: 130424167

Max Phase: Preclinical

Molecular Formula: C13H14N2O4S

Molecular Weight: 294.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNS(=O)(=O)c1ccc(-n2cc(O)c(=O)cc2C)cc1

Standard InChI:  InChI=1S/C13H14N2O4S/c1-9-7-12(16)13(17)8-15(9)10-3-5-11(6-4-10)20(18,19)14-2/h3-8,14,17H,1-2H3

Standard InChI Key:  QRSJLPSZVUJCLZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   11.0280  -13.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8451  -13.8675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4401  -13.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1666  -17.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1717  -18.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8853  -18.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5898  -18.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806  -17.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8711  -17.1374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8904  -19.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4571  -17.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8661  -16.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5705  -15.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5655  -15.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8518  -14.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1474  -15.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1524  -15.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2993  -18.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5511  -13.4554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5455  -12.6382    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  1  0
  7  8  2  0
  8  9  1  0
  4  9  1  0
  6 10  2  0
  4 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
  9 12  1  0
  7 18  1  0
 15  2  1  0
  2 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4534691

   ---

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: 294.33

Molecular Weight (Monoisotopic): 294.0674

AlogP: 0.76

#Rotatable Bonds: 3

Polar Surface Area: 88.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.04

CX Basic pKa: ┄

CX LogP: 1.18

CX LogD: 1.18

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: -1.26

References

1. Credille CV, Chen Y, Cohen SM..  (2016)  Fragment-Based Identification of Influenza Endonuclease Inhibitors.,  59  (13): [PMID:27291165] [10.1021/acs.jmedchem.6b00628]

Source

Source(1):

• Scientific Literature