| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349371
Max Phase: Preclinical
Molecular Formula: C19H32O2S
Molecular Weight: 324.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C\C/C=C\C=C\SCCC(=O)OC
Standard InChI: InChI=1S/C19H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-19(20)21-2/h10-11,13-15,17H,3-9,12,16,18H2,1-2H3/b11-10-,14-13-,17-15+
Standard InChI Key: WFASSRFUUARNKB-GVGMKTRISA-N
Associated Targets(non-human)
Arachidonate 5-lipoxygenase 2865 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: 324.53 | Molecular Weight (Monoisotopic): 324.2123 | AlogP: 6.05 | #Rotatable Bonds: 14 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.09 | CX LogD: 6.09 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.17 | Np Likeness Score: 1.22 |
References
| 1. Hanko R, Hammond MD, Fruchtmann R, Pfitzner J, Place GA.. (1990) Design, synthesis, and 5-lipoxygenase-inhibiting properties of 1-thio-substituted butadienes., 33 (4): [PMID:2319562] [10.1021/jm00166a013] |
Source
Source(1):