ID: ALA17161

Max Phase: Preclinical

Molecular Formula: C13H14N4O2S2

Molecular Weight: 322.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1cc(N)ccc1/N=N/c1ccc(S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C13H14N4O2S2/c1-20-13-8-9(14)2-7-12(13)17-16-10-3-5-11(6-4-10)21(15,18)19/h2-8H,14H2,1H3,(H2,15,18,19)/b17-16+

Standard InChI Key:  VKIQIKNZYOSHFW-WUKNDPDISA-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: 322.42

Molecular Weight (Monoisotopic): 322.0558

AlogP: 3.05

#Rotatable Bonds: 4

Polar Surface Area: 110.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.03

CX Basic pKa: 2.71

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.51

Np Likeness Score: -1.37

References

1. Lin SJ, Shiao YJ, Chi CW, Yang LM..  (2004)  Abeta aggregation inhibitors. Part 1: Synthesis and biological activity of phenylazo benzenesulfonamides.,  14  (5): [PMID:14980659] [10.1016/j.bmcl.2003.12.086]

2. 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]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays