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ID: ALA4217898
Max Phase: Preclinical
Molecular Formula: C20H31NO4S
Molecular Weight: 381.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(CS)NC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
Standard InChI: InChI=1S/C20H31NO4S/c1-8-25-18(24)15(11-26)21-17(23)12-9-13(19(2,3)4)16(22)14(10-12)20(5,6)7/h9-10,15,22,26H,8,11H2,1-7H3,(H,21,23)
Standard InChI Key: UACICUBLJLGUNG-UHFFFAOYSA-N
Associated Targets(non-human)
Liver (4264 Activities)
Rattus norvegicus (775804 Activities)
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Lipoxygenase (149 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 |
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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: 381.54 | Molecular Weight (Monoisotopic): 381.1974 | AlogP: 3.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.53 | CX Basic pKa: | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -0.26 |
References
| 1. Theodosis-Nobelos P, Athanasekou C, Rekka EA.. (2017) Dual antioxidant structures with potent anti-inflammatory, hypolipidemic and cytoprotective properties., 27 (21): [PMID:29017787] [10.1016/j.bmcl.2017.09.054] |
Source
Source(1):