SID99376625

ID: ALA3392358

PubChem CID: 28831555

Max Phase: Preclinical

Molecular Formula: C13H8N2O4S2

Molecular Weight: 320.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccnc1SC1=NS(=O)(=O)c2ccccc21

Standard InChI:  InChI=1S/C13H8N2O4S2/c16-13(17)9-5-3-7-14-11(9)20-12-8-4-1-2-6-10(8)21(18,19)15-12/h1-7H,(H,16,17)

Standard InChI Key:  BYRMQKWWVJBNNQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  1  0  0  0  0  0999 V2000
    2.2461    1.1983    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213   -0.8829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135    1.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336    1.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -2.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -3.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -0.3016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774   -1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979   -1.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   -0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1  9  1  0
  2 11  1  0
  2 14  1  0
  5 18  2  0
  6 18  1  0
  7 11  2  0
  8 14  1  0
  8 20  2  0
  9 10  1  0
  9 12  2  0
 10 11  1  0
 10 13  2  0
 12 16  1  0
 13 17  1  0
 14 15  2  0
 15 18  1  0
 15 19  1  0
 16 17  2  0
 19 21  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392358

   2-[(1,1-Dioxo-1,2-benzothiazol-3-yl)sulfanyl]pyridine-3-carboxylic acid

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: 320.35

Molecular Weight (Monoisotopic): 319.9925

AlogP: 2.02

#Rotatable Bonds: 2

Polar Surface Area: 96.69

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.74

CX Basic pKa: 4.20

CX LogP: 1.41

CX LogD: -1.19

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.91

Np Likeness Score: -1.49

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays