SID24266871

ID: ALA1724885

PubChem CID: 15987524

Max Phase: Preclinical

Molecular Formula: C16H14ClN3O2S

Molecular Weight: 347.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(OCC(=O)Nc2c(Cl)ccc3nsnc23)cc1C

Standard InChI:  InChI=1S/C16H14ClN3O2S/c1-9-3-4-11(7-10(9)2)22-8-14(21)18-15-12(17)5-6-13-16(15)20-23-19-13/h3-7H,8H2,1-2H3,(H,18,21)

Standard InChI Key:  CEJZGMPOVXRWCD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.0709    1.0444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -2.3238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -0.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -1.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -1.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420    0.2194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -2.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565   -1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709    0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    1.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    1.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2  5  1  0
  2  7  1  0
  3 15  1  0
  3 16  1  0
  4 14  2  0
  5  8  2  0
  6  9  1  0
  6 14  1  0
  7 10  2  0
  8  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 13  2  0
 14 16  1  0
 15 18  2  0
 15 20  1  0
 17 18  1  0
 17 19  2  0
 17 22  1  0
 19 21  1  0
 19 23  1  0
 20 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1724885

   N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(3,4-dimethylphenoxy)acetamide

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: 347.83

Molecular Weight (Monoisotopic): 347.0495

AlogP: 3.98

#Rotatable Bonds: 4

Polar Surface Area: 64.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.57

CX Basic pKa: ┄

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -2.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays