SID49727400

ID: ALA1598683

PubChem CID: 1075675

Max Phase: Preclinical

Molecular Formula: C13H16N2O2S2

Molecular Weight: 296.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1

Standard InChI:  InChI=1S/C13H16N2O2S2/c1-10-14-12-6-5-11(9-13(12)18-10)19(16,17)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3

Standard InChI Key:  PEWVYMYLKNQTSG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.5437   -0.3493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -0.1917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    0.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -1.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -0.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    1.1431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    0.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    0.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    1.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -1.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816    0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  5  1  0
  1  7  1  0
  2  8  1  0
  2 13  1  0
  5 14  1  0
  5 15  1  0
  6  9  1  0
  6 13  2  0
  7 10  1  0
  7 11  2  0
  8  9  1  0
  8 10  2  0
  9 12  2  0
 11 12  1  0
 13 19  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1598683

   2-Methyl-6-(piperidine-1-sulfonyl)-benzothiazole

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: 296.42

Molecular Weight (Monoisotopic): 296.0653

AlogP: 2.78

#Rotatable Bonds: 2

Polar Surface Area: 50.27

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.37

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -2.62

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays