SID7976080

ID: ALA1601373

PubChem CID: 1326389

Max Phase: Preclinical

Molecular Formula: C14H13Cl2NO4S

Molecular Weight: 362.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)ccc1OC

Standard InChI:  InChI=1S/C14H13Cl2NO4S/c1-20-12-5-3-9(15)7-11(12)17-22(18,19)14-8-10(16)4-6-13(14)21-2/h3-8,17H,1-2H3

Standard InChI Key:  GQAGBXMYJCGVLR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.3278   -4.2673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    1.5077    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -1.7923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261   -1.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -1.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -2.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -1.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -0.9673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -2.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -3.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -3.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -3.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -3.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    0.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423   -0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -3.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423   -2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2 18  1  0
  3  4  2  0
  3  5  2  0
  3  8  1  0
  3  9  1  0
  6 10  1  0
  6 21  1  0
  7 13  1  0
  7 22  1  0
  8 11  1  0
  9 10  1  0
  9 12  2  0
 10 15  2  0
 11 13  1  0
 11 16  2  0
 12 14  1  0
 13 19  2  0
 14 17  2  0
 15 17  1  0
 16 18  1  0
 18 20  2  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1601373

   Cambridge id 6959331

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: 362.23

Molecular Weight (Monoisotopic): 360.9942

AlogP: 3.81

#Rotatable Bonds: 5

Polar Surface Area: 64.63

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.27

CX Basic pKa: ┄

CX LogP: 3.35

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays