ID: ALA213267

Max Phase: Preclinical

Molecular Formula: C13H13N3O3S

Molecular Weight: 291.33

Molecule Type: Small molecule

Representations

Synonyms (1): 4-((4-Methoxyphenyl)Diazenyl)Benzenesulfonamide
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1

Standard InChI:  InChI=1S/C13H13N3O3S/c1-19-12-6-2-10(3-7-12)15-16-11-4-8-13(9-5-11)20(14,17)18/h2-9H,1H3,(H2,14,17,18)/b16-15+

Standard InChI Key:  IPDZIIYOQAEWIC-FOCLMDBBSA-N

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

Properties

Molecular Weight: 291.33

Molecular Weight (Monoisotopic): 291.0678

AlogP: 2.76

#Rotatable Bonds: 4

Polar Surface Area: 94.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.03

CX Basic pKa: 0.39

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -1.06

References

1. Tsai WJ, Shiao YJ, Lin SJ, Chiou WF, Lin LC, Yang TH, Teng CM, Wu TS, Yang LM..  (2006)  Selective COX-2 inhibitors. Part 1: synthesis and biological evaluation of phenylazobenzenesulfonamides.,  16  (17): [PMID:16814546] [10.1016/j.bmcl.2006.06.036]

Source

Source(1):

• Scientific Literature