SID49666577

ID: ALA3214208

Cas Number: 145260-32-8

PubChem CID: 5335248

Max Phase: Preclinical

Molecular Formula: C14H14N2O3S

Molecular Weight: 290.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1/C=N/NS(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C14H14N2O3S/c1-19-14-10-6-5-7-12(14)11-15-16-20(17,18)13-8-3-2-4-9-13/h2-11,16H,1H3/b15-11+

Standard InChI Key:  NWEDWKGLPDLJII-RVDMUPIBSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.6078   -5.9988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -5.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -4.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -5.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -8.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115   -8.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -9.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145   -9.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171  -10.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  5  1  0
  1  7  1  0
  4  9  1  0
  4 20  1  0
  5  6  1  0
  6 12  2  0
  7 10  2  0
  7 11  1  0
  8  9  1  0
  8 12  1  0
  8 13  2  0
  9 16  2  0
 10 14  1  0
 11 15  2  0
 13 18  1  0
 14 17  2  0
 15 17  1  0
 16 19  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3214208

   N'-[(E)-(2-methoxyphenyl)methylidene]benzenesulfonohydrazide

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: 290.34

Molecular Weight (Monoisotopic): 290.0725

AlogP: 2.01

#Rotatable Bonds: 5

Polar Surface Area: 67.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.60

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -1.44

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays