SID850556

ID: ALA1603725

Cas Number: 58789-68-7

PubChem CID: 326579

Max Phase: Preclinical

Molecular Formula: C11H15N3O2S

Molecular Weight: 253.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccccc1)N1CN2CCN(C2)C1

Standard InChI:  InChI=1S/C11H15N3O2S/c15-17(16,11-4-2-1-3-5-11)14-9-12-6-7-13(8-12)10-14/h1-5H,6-10H2

Standard InChI Key:  SEZQLZXMGRHNEO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.9704    1.5857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    1.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    2.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    2.7293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    3.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424    2.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690    3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492    2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058   -0.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  1  7  1  0
  4  8  1  0
  4  9  1  0
  5  8  1  0
  5 10  1  0
  5 11  1  0
  6  9  1  0
  6 10  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
 11 12  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603725

   3-(Phenylsulfonyl)-1,3,5-triazabicyclo[3.2.1]octane

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: 253.33

Molecular Weight (Monoisotopic): 253.0885

AlogP: 0.18

#Rotatable Bonds: 2

Polar Surface Area: 43.86

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.55

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.75

Np Likeness Score: -1.26

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays