SID49714184

ID: ALA1611195

PubChem CID: 2328745

Max Phase: Preclinical

Molecular Formula: C17H22N4O3S2

Molecular Weight: 394.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCCCC1

Standard InChI:  InChI=1S/C17H22N4O3S2/c22-17(20-9-2-1-3-10-20)13-7-11-21(12-8-13)26(23,24)15-6-4-5-14-16(15)19-25-18-14/h4-6,13H,1-3,7-12H2

Standard InChI Key:  ACIRMSDRMCLTFM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.0654    3.2283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    4.8783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    3.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    3.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    2.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    4.2109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    5.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -0.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    4.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    4.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    5.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    4.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    5.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    5.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -1.3092    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 10  1  0
  2  7  1  0
  2  8  1  0
  5 21  2  0
  6 14  1  0
  6 15  1  0
  7 11  2  0
  8 12  2  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 11  1  0
 10 13  2  0
 11 12  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 19  1  0
 16 20  1  0
 16 21  1  0
 17 18  2  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1611195

   4-{[4-(Piperidine-1-carbonyl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole

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: 394.52

Molecular Weight (Monoisotopic): 394.1133

AlogP: 2.10

#Rotatable Bonds: 3

Polar Surface Area: 83.47

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -2.30

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays