SID24803082

ID: ALA1604544

Cas Number: 342779-24-2

PubChem CID: 1034118

Max Phase: Preclinical

Molecular Formula: C12H14N2O4S4

Molecular Weight: 378.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1cccs1)N1CCN(S(=O)(=O)c2cccs2)CC1

Standard InChI:  InChI=1S/C12H14N2O4S4/c15-21(16,11-3-1-9-19-11)13-5-7-14(8-6-13)22(17,18)12-4-2-10-20-12/h1-4,9-10H,5-8H2

Standard InChI Key:  NEPNMHLSBDWWTD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.2466   -1.2228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    2.0772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -2.5328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    3.3871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -1.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -0.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    1.2522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    2.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208    3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659   -3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    4.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    4.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  1  6  2  0
  1  9  1  0
  1 11  1  0
  2  7  2  0
  2  8  2  0
  2 10  1  0
  2 12  1  0
  3 11  1  0
  3 19  1  0
  4 12  1  0
  4 20  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  2  0
 12 18  2  0
 13 15  1  0
 14 16  1  0
 17 21  1  0
 18 22  1  0
 19 21  2  0
 20 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604544

   1,4-Bis(thiophen-2-ylsulfonyl)piperazine

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: 378.52

Molecular Weight (Monoisotopic): 377.9836

AlogP: 1.50

#Rotatable Bonds: 4

Polar Surface Area: 74.76

Molecular Species: ┄

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.60

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -1.66

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays