2-[[2-(4-hydroxyanilino)-2-oxo-ethyl]sulfamoyl]-N-(2-pyridylmethyl)benzamide

ID: ALA4756273

PubChem CID: 146660773

Max Phase: Preclinical

Molecular Formula: C21H20N4O5S

Molecular Weight: 440.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CNS(=O)(=O)c1ccccc1C(=O)NCc1ccccn1)Nc1ccc(O)cc1

Standard InChI:  InChI=1S/C21H20N4O5S/c26-17-10-8-15(9-11-17)25-20(27)14-24-31(29,30)19-7-2-1-6-18(19)21(28)23-13-16-5-3-4-12-22-16/h1-12,24,26H,13-14H2,(H,23,28)(H,25,27)

Standard InChI Key:  YXIQZDGOFYNLFU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.6322  -21.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6310  -22.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3458  -22.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0622  -22.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0594  -21.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3440  -20.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3416  -20.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4822  -19.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2013  -20.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6271  -20.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3332  -19.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7714  -21.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6234  -18.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9077  -18.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9071  -17.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1922  -17.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4780  -17.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4831  -18.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1986  -18.8307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  1  3  2  0
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 12 25  1  0
 25 26  1  0
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 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4756273

   ---

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: 440.48

Molecular Weight (Monoisotopic): 440.1154

AlogP: 1.63

#Rotatable Bonds: 8

Polar Surface Area: 137.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.13

CX Basic pKa: 4.14

CX LogP: 1.07

CX LogD: 1.07

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -1.92

References

1. Bazan HA,Bhattacharjee S,Burgos C,Recio J,Abet V,Pahng AR,Jun B,Heap J,Ledet AJ,Gordon WC,Edwards S,Paul D,Alvarez-Builla J,Bazan NG.  (2020)  A novel pipeline of 2-(benzenesulfonamide)-N-(4-hydroxyphenyl) acetamide analgesics that lack hepatotoxicity and retain antipyresis.,  202  [PMID:32629335] [10.1016/j.ejmech.2020.112600]

Source

Source(1):

• Scientific Literature