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ID: ALA215872
Max Phase: Preclinical
Molecular Formula: C12H10ClN3O3S
Molecular Weight: 311.75
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: NS(=O)(=O)c1ccc(/N=N/c2ccc(O)c(Cl)c2)cc1
Standard InChI: InChI=1S/C12H10ClN3O3S/c13-11-7-9(3-6-12(11)17)16-15-8-1-4-10(5-2-8)20(14,18)19/h1-7,17H,(H2,14,18,19)/b16-15+
Standard InChI Key: CNOMOEITTQLGJX-FOCLMDBBSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 311.75Molecular Weight (Monoisotopic): 311.0131AlogP: 3.11#Rotatable Bonds: 3Polar Surface Area: 105.11Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 6.41CX Basic pKa: 0.05CX LogP: 3.29CX LogD: 2.28Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.85Np Likeness Score: -1.09
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 ]
