4-(4-((quinolin-8-yloxy)methyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide

ID: ALA4760913

PubChem CID: 162657636

Max Phase: Preclinical

Molecular Formula: C18H15N5O3S

Molecular Weight: 381.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(-n2cc(COc3cccc4cccnc34)nn2)cc1

Standard InChI:  InChI=1S/C18H15N5O3S/c19-27(24,25)16-8-6-15(7-9-16)23-11-14(21-22-23)12-26-17-5-1-3-13-4-2-10-20-18(13)17/h1-11H,12H2,(H2,19,24,25)

Standard InChI Key:  WYMTWUUEOSGFOW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   30.7449  -11.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4615  -12.3371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.4604  -11.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1352  -18.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1340  -19.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8488  -19.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8470  -18.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5624  -18.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5632  -19.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2784  -19.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9935  -19.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9886  -18.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2728  -18.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8446  -17.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1288  -17.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1264  -16.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7918  -15.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5346  -15.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7095  -15.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4571  -15.7970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0139  -14.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8355  -14.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3183  -13.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9805  -13.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1553  -12.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6762  -13.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2834  -12.4199    0.0000 N   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  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 18 21  1  0
 24  2  1  0
  2 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4760913

   ---

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: 381.42

Molecular Weight (Monoisotopic): 381.0896

AlogP: 2.04

#Rotatable Bonds: 5

Polar Surface Area: 112.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.56

CX Basic pKa: 2.85

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -2.03

References

1. Zhang B.  (2019)  Comprehensive review on the anti-bacterial activity of 1,2,3-triazole hybrids.,  168  [PMID:30826511] [10.1016/j.ejmech.2019.02.055]

Source

Source(1):

• Scientific Literature