SID22410381

ID: ALA2362948

PubChem CID: 4884051

Max Phase: Preclinical

Molecular Formula: C21H23N3O4S

Molecular Weight: 413.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1cccc2ccccc12

Standard InChI:  InChI=1S/C21H23N3O4S/c1-24(2)29(26,27)16-11-12-20(28-3)19(13-16)22-14-21(25)23-18-10-6-8-15-7-4-5-9-17(15)18/h4-13,22H,14H2,1-3H3,(H,23,25)

Standard InChI Key:  JGBNBZFSIWCXGM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.2552   10.4974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197    9.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   11.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4720    7.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   11.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    6.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    9.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    8.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663    8.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539   10.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1574    9.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   12.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   12.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5068    8.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  6  1  0
  1  9  1  0
  4 12  1  0
  4 29  1  0
  5 18  2  0
  6 25  1  0
  6 26  1  0
  7 10  1  0
  7 19  1  0
  8 16  1  0
  8 18  1  0
  9 11  1  0
  9 13  2  0
 10 11  2  0
 10 12  1  0
 12 15  2  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 14 21  2  0
 16 20  2  0
 17 22  1  0
 17 23  2  0
 18 19  1  0
 20 24  1  0
 21 27  1  0
 22 24  2  0
 23 28  1  0
 27 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2362948

   2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-N-naphthalen-1-ylacetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 413.50

Molecular Weight (Monoisotopic): 413.1409

AlogP: 3.15

#Rotatable Bonds: 7

Polar Surface Area: 87.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.69

CX Basic pKa: 1.50

CX LogP: 2.24

CX LogD: 2.24

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.62

Np Likeness Score: -1.85

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays