| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3113384
Max Phase: Preclinical
Molecular Formula: C18H16N4O2S2
Molecular Weight: 384.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1nccs1)c1ccc(NCc2cccc3cc[nH]c23)cc1
Standard InChI: InChI=1S/C18H16N4O2S2/c23-26(24,22-18-20-10-11-25-18)16-6-4-15(5-7-16)21-12-14-3-1-2-13-8-9-19-17(13)14/h1-11,19,21H,12H2,(H,20,22)
Standard InChI Key: QQQHALYEHUNHEX-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: 384.49 | Molecular Weight (Monoisotopic): 384.0715 | AlogP: 4.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.92 | CX Basic pKa: 1.97 | CX LogP: 3.10 | CX LogD: 2.63 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -1.65 |
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):