| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA71775
Max Phase: Preclinical
Molecular Formula: C21H19NO2S
Molecular Weight: 349.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(O)(c1cccc(OCC#Cc2ccccc2)c1)c1nccs1
Standard InChI: InChI=1S/C21H19NO2S/c1-2-21(23,20-22-13-15-25-20)18-11-6-12-19(16-18)24-14-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-13,15-16,23H,2,14H2,1H3
Standard InChI Key: VTZCZHQVRGDHKK-UHFFFAOYSA-N
Associated Targets(Human)
Arachidonate 5-lipoxygenase 6568 Activities
Associated Targets(non-human)
Arachidonate 5-lipoxygenase 121 Activities
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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 |
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Properties
| Molecular Weight: 349.46 | Molecular Weight (Monoisotopic): 349.1136 | AlogP: 4.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.25 | CX Basic pKa: 1.70 | CX LogP: 4.73 | CX LogD: 4.73 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -0.94 |
References
| 1. Bird, Bruneau P, Crawley GC, Edwards MP, Foster SJ, Girodeau JM, Kingston JF, McMillan RM.. (1991) (Methoxyalkyl)thiazoles: a new series of potent, selective, and orally active 5-lipoxygenase inhibitors displaying high enantioselectivity., 34 (7): [PMID:1648621] [10.1021/jm00111a038] |
Source
Source(1):