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ID: ALA213326
Max Phase: Preclinical
Molecular Formula: C14H15N3O4S
Molecular Weight: 321.36
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 4-((3,4-Dimethoxyphenyl)Diazenyl)Benzenesulfonamide
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1OC
Standard InChI: InChI=1S/C14H15N3O4S/c1-20-13-8-5-11(9-14(13)21-2)17-16-10-3-6-12(7-4-10)22(15,18)19/h3-9H,1-2H3,(H2,15,18,19)/b17-16+
Standard InChI Key: BSLAOCJVMOGUKX-WUKNDPDISA-N
Associated Targets(Human)
Cyclooxygenase-1 9233 Activities
Cyclooxygenase 1258 Activities
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Cyclooxygenase-2 13999 Activities
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Associated Targets(non-human)
Prostaglandin G/H synthase (cyclooxygenase) 160 Activities
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Cyclooxygenase-2 1953 Activities
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Cyclooxygenase-1 5266 Activities
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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 |
Drug Indications
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Mechanisms of Action
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Properties
| Molecular Weight: 321.36 | Molecular Weight (Monoisotopic): 321.0783 | AlogP: 2.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.03 | CX Basic pKa: 0.02 | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.97 |
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):