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ID: ALA4205322
Max Phase: Preclinical
Molecular Formula: C22H33NO4S
Molecular Weight: 407.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(CS)NC(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
Standard InChI: InChI=1S/C22H33NO4S/c1-8-27-20(26)17(13-28)23-18(24)10-9-14-11-15(21(2,3)4)19(25)16(12-14)22(5,6)7/h9-12,17,25,28H,8,13H2,1-7H3,(H,23,24)/b10-9+
Standard InChI Key: SEPSDQKRJOUPJJ-MDZDMXLPSA-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: 407.58 | Molecular Weight (Monoisotopic): 407.2130 | AlogP: 3.98 | #Rotatable Bonds: 6 |
| 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: 9.88 | CX Basic pKa: | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: 0.02 |
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):