SID124754496

ID: ALA2362930

PubChem CID: 53300496

Max Phase: Preclinical

Molecular Formula: C13H18N2O3S2

Molecular Weight: 314.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1COc2cccc(N3CCSCC3)c2S(=O)(=O)N1

Standard InChI:  InChI=1S/C13H18N2O3S2/c1-10-9-18-12-4-2-3-11(13(12)20(16,17)14-10)15-5-7-19-8-6-15/h2-4,10,14H,5-9H2,1H3/t10-/m1/s1

Standard InChI Key:  JXBHOEZUHFVKNM-SNVBAGLBSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  1  0  0  0  0  0999 V2000
    0.7805    1.6880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    6.0263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -1.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    1.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    2.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205    3.0251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    3.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201    3.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    5.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    5.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  1  5  2  0
  1  7  1  0
  1  8  1  0
  2 18  1  0
  2 19  1  0
  3 10  1  0
  3 15  1  0
  6  9  1  0
  6 16  1  0
  6 17  1  0
  7 13  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 14  2  0
 12 14  1  0
 13 15  1  0
 13 20  1  6
 16 18  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2362930

   (3R)-3-methyl-9-thiomorpholin-4-yl-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide

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: 314.43

Molecular Weight (Monoisotopic): 314.0759

AlogP: 1.30

#Rotatable Bonds: 1

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.90

CX Basic pKa: ┄

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: -0.90

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays