| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3113190
Max Phase: Preclinical
Molecular Formula: C18H18N4O4S
Molecular Weight: 386.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(CNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1O
Standard InChI: InChI=1S/C18H18N4O4S/c1-26-16-5-2-4-13(17(16)23)12-21-14-6-8-15(9-7-14)27(24,25)22-18-19-10-3-11-20-18/h2-11,21,23H,12H2,1H3,(H,19,20,22)
Standard InChI Key: SOQUQEVAQYAINF-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: 386.43 | Molecular Weight (Monoisotopic): 386.1049 | AlogP: 2.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.98 | CX Basic pKa: 1.91 | CX LogP: 1.95 | CX LogD: 1.51 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -1.30 |
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):