SID49822097

ID: ALA2137122

PubChem CID: 8926871

Max Phase: Preclinical

Molecular Formula: C17H17N3O5S2

Molecular Weight: 407.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2o1

Standard InChI:  InChI=1S/C17H17N3O5S2/c1-18-16(21)10-26-17-19-14-9-13(7-8-15(14)25-17)27(22,23)20-11-3-5-12(24-2)6-4-11/h3-9,20H,10H2,1-2H3,(H,18,21)

Standard InChI Key:  DHINYMYFEFPANI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -3.6202   -1.4892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   -2.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632   -2.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1271   -3.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413   -0.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -0.7308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -2.5384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5156   -0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2273   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8253   -2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8182   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299   -3.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1311   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3146   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  1  5  2  0
  1  9  1  0
  1 11  1  0
  2 15  1  0
  2 22  1  0
  3 13  1  0
  3 15  1  0
  6 21  1  0
  6 26  1  0
  7 25  2  0
  8 12  1  0
  8 15  2  0
  9 18  1  0
 10 25  1  0
 10 27  1  0
 11 14  1  0
 11 16  2  0
 12 13  1  0
 12 14  2  0
 13 17  2  0
 16 17  1  0
 18 19  2  0
 18 20  1  0
 19 23  1  0
 20 24  2  0
 21 23  2  0
 21 24  1  0
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2137122

   2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide

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: 407.47

Molecular Weight (Monoisotopic): 407.0610

AlogP: 2.48

#Rotatable Bonds: 7

Polar Surface Area: 110.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.83

CX Basic pKa: ┄

CX LogP: 1.55

CX LogD: 1.43

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -2.14

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays