4-(2-(3-nitrobenzylidene)hydrazinyl)benzenesulfonic acid

ID: ALA3929420

Chembl Id: CHEMBL3929420

PubChem CID: 9578886

Max Phase: Preclinical

Molecular Formula: C13H11N3O5S

Molecular Weight: 321.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cccc(/C=N/Nc2ccc(S(=O)(=O)O)cc2)c1

Standard InChI:  InChI=1S/C13H11N3O5S/c17-16(18)12-3-1-2-10(8-12)9-14-15-11-4-6-13(7-5-11)22(19,20)21/h1-9,15H,(H,19,20,21)/b14-9+

Standard InChI Key:  SAVFSAFMBXOSBY-NTEUORMPSA-N

Alternative Forms

1. Parent:

   

   ALA3929420

   4-[(2E)-2-[(3-nitrophenyl)methylene]hydrazino]benzenesulfonic acid

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: 321.31

Molecular Weight (Monoisotopic): 321.0419

AlogP: 2.29

#Rotatable Bonds: 5

Polar Surface Area: 121.90

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -2.64

CX Basic pKa: 3.94

CX LogP: 1.53

CX LogD: 0.55

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.38

Np Likeness Score: -1.75

References

1.  (2013)  Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy, 

Source

Source(1):

• Patent Bioactivity Data