SID49823393

ID: ALA1533160

Cas Number: 697257-14-0

PubChem CID: 3423241

Max Phase: Preclinical

Molecular Formula: C12H13N3O5S

Molecular Weight: 311.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1

Standard InChI:  InChI=1S/C12H13N3O5S/c16-12(17)8-4-6-15(7-5-8)21(18,19)10-3-1-2-9-11(10)14-20-13-9/h1-3,8H,4-7H2,(H,16,17)

Standard InChI Key:  JDSKNNBTAUKETK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.8893    1.7626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    3.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -1.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037   -1.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893    0.9376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883    2.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883    4.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037    3.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037    0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893    4.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    3.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037   -0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  7  1  0
  1 10  1  0
  4  8  1  0
  4  9  1  0
  5 21  2  0
  6 21  1  0
  7 14  1  0
  7 15  1  0
  8 11  2  0
  9 12  2  0
 10 11  1  0
 10 13  2  0
 11 12  1  0
 12 16  1  0
 13 17  1  0
 14 19  1  0
 15 20  1  0
 16 17  2  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1533160

   1-(2,1,3-Benzoxadiazol-4-ylsulfonyl)piperidine-4-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: 311.32

Molecular Weight (Monoisotopic): 311.0576

AlogP: 0.71

#Rotatable Bonds: 3

Polar Surface Area: 113.60

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.03

CX Basic pKa: ┄

CX LogP: 0.45

CX LogD: -2.69

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.89

Np Likeness Score: -1.99

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays