4-((2-hydroxypyridin-3-yl)diazenyl)benzenesulfonamide

ID: ALA487047

Chembl Id: CHEMBL487047

Max Phase: Preclinical

Molecular Formula: C11H10N4O3S

Molecular Weight: 278.29

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-134196

Canonical SMILES:  NS(=O)(=O)c1ccc(/N=N/c2cccnc2O)cc1

Standard InChI:  InChI=1S/C11H10N4O3S/c12-19(17,18)9-5-3-8(4-6-9)14-15-10-2-1-7-13-11(10)16/h1-7H,(H,13,16)(H2,12,17,18)/b15-14+

Standard InChI Key:  YMXPGZWXEOXPLM-CCEZHUSRSA-N

Alternative Forms

1. Parent:

   

   ALA487047

   ---

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: 278.29

Molecular Weight (Monoisotopic): 278.0474

AlogP: 1.85

#Rotatable Bonds: 3

Polar Surface Area: 118.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.46

CX Basic pKa: 0.94

CX LogP: 2.06

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.83

Np Likeness Score: -1.48

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