| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3113377
Max Phase: Preclinical
Molecular Formula: C17H17N3O3S2
Molecular Weight: 375.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1
Standard InChI: InChI=1S/C17H17N3O3S2/c1-23-15-4-2-3-13(11-15)12-19-14-5-7-16(8-6-14)25(21,22)20-17-18-9-10-24-17/h2-11,19H,12H2,1H3,(H,18,20)
Standard InChI Key: XELKSCBGLRFYJZ-UHFFFAOYSA-N
Associated Targets(Human)
Arachidonate 12-lipoxygenase 3262 Activities
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
| 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: 375.48 | Molecular Weight (Monoisotopic): 375.0711 | AlogP: 3.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 80.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.92 | CX Basic pKa: 2.03 | CX LogP: 2.84 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -1.95 |
References
| 1. Luci DK, Jameson JB, Yasgar A, Diaz G, Joshi N, Kantz A, Markham K, Perry S, Kuhn N, Yeung J, Kerns EH, Schultz L, Holinstat M, Nadler JL, Taylor-Fishwick DA, Jadhav A, Simeonov A, Holman TR, Maloney DJ.. (2014) Synthesis and structure-activity relationship studies of 4-((2-hydroxy-3-methoxybenzyl)amino)benzenesulfonamide derivatives as potent and selective inhibitors of 12-lipoxygenase., 57 (2): [PMID:24393039] [10.1021/jm4016476] |
Source
Source(1):