4-((5,6-dihydroxypyridin-3-yl)diazenyl)benzenesulfonamide

ID: ALA519423

Chembl Id: CHEMBL519423

Max Phase: Preclinical

Molecular Formula: C11H10N4O4S

Molecular Weight: 294.29

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-134159

Canonical SMILES:  NS(=O)(=O)c1ccc(/N=N/c2cnc(O)c(O)c2)cc1

Standard InChI:  InChI=1S/C11H10N4O4S/c12-20(18,19)9-3-1-7(2-4-9)14-15-8-5-10(16)11(17)13-6-8/h1-6,16H,(H,13,17)(H2,12,18,19)/b15-14+

Standard InChI Key:  YAEIFDMGOZPQFZ-CCEZHUSRSA-N

Alternative Forms

1. Parent:

   

   ALA519423

   ---

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: 294.29

Molecular Weight (Monoisotopic): 294.0423

AlogP: 1.56

#Rotatable Bonds: 3

Polar Surface Area: 138.23

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.12

CX Basic pKa: 1.75

CX LogP: 1.75

CX LogD: 1.31

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -1.07

References

1. Welch KT, Turner TA, Preast CE..  (2008)  Rational design of novel glycomimetics: inhibitors of concanavalin A.,  18  (24): [PMID:18990567] [10.1016/j.bmcl.2008.09.095]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays