SID26671634

ID: ALA1548677

Cas Number: 123708-43-0

PubChem CID: 743435

Max Phase: Preclinical

Molecular Formula: C13H11N3O2S2

Molecular Weight: 305.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCc1ccccc1)c1cccc2nsnc12

Standard InChI:  InChI=1S/C13H11N3O2S2/c17-20(18,14-9-10-5-2-1-3-6-10)12-8-4-7-11-13(12)16-19-15-11/h1-8,14H,9H2

Standard InChI Key:  HCHFGTNGNXOFAA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.9843    1.8941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    3.5441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    1.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    1.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    2.8766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    1.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    4.2115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    2.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    3.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    3.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    3.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    3.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  6  1  0
  1  8  1  0
  2  5  1  0
  2  7  1  0
  5  9  2  0
  6 14  1  0
  7 10  2  0
  8  9  1  0
  8 11  2  0
  9 10  1  0
 10 12  1  0
 11 13  1  0
 12 13  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1548677

   N-benzyl-2,1,3-benzothiadiazole-4-sulfonamide

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: 305.38

Molecular Weight (Monoisotopic): 305.0293

AlogP: 2.17

#Rotatable Bonds: 4

Polar Surface Area: 71.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.01

CX Basic pKa: ┄

CX LogP: 2.67

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: -2.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays