SID17412140

ID: ALA1575941

PubChem CID: 2909168

Max Phase: Preclinical

Molecular Formula: C18H20N2O5S

Molecular Weight: 376.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C1=CC(=NS(=O)(=O)c2cccc([N+](=O)[O-])c2)C=C(C(C)C)C1=O

Standard InChI:  InChI=1S/C18H20N2O5S/c1-11(2)16-8-13(9-17(12(3)4)18(16)21)19-26(24,25)15-7-5-6-14(10-15)20(22)23/h5-12H,1-4H3

Standard InChI Key:  CFVNVHMDRJVWAQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.3215    1.0667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    1.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    3.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -0.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -2.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    1.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -1.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074    3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    3.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    3.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074    1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074    4.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    4.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    4.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  7  1  0
  1  9  1  0
  4 13  2  0
  5  8  1  0
  6  8  2  0
  7 10  2  0
  8 17  1  0
  9 16  1  0
  9 18  2  0
 10 14  1  0
 10 15  1  0
 11 13  1  0
 11 14  2  0
 11 19  1  0
 12 13  1  0
 12 15  2  0
 12 20  1  0
 16 17  2  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 19 24  1  0
 20 25  1  0
 20 26  1  0
 21 22  2  0
M  CHG  2   5  -1   8   1
M  END

Alternative Forms

1. Parent:

   

   ALA1575941

   N-(3,5-diisopropyl-4-oxo-2,5-cyclohexadien-1-ylidene)-3-nitrobenzenesulfonamide

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: 376.43

Molecular Weight (Monoisotopic): 376.1093

AlogP: 3.47

#Rotatable Bonds: 5

Polar Surface Area: 106.71

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.08

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.44

Np Likeness Score: -0.83

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays