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ID: ALA4218768
Max Phase: Preclinical
Molecular Formula: C19H29NO2S
Molecular Weight: 335.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(/C=C/C(=O)NCCS)cc(C(C)(C)C)c1O
Standard InChI: InChI=1S/C19H29NO2S/c1-18(2,3)14-11-13(7-8-16(21)20-9-10-23)12-15(17(14)22)19(4,5)6/h7-8,11-12,22-23H,9-10H2,1-6H3,(H,20,21)/b8-7+
Standard InChI Key: LQQRTDPSTBJCQQ-BQYQJAHWSA-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: 335.51 | Molecular Weight (Monoisotopic): 335.1919 | AlogP: 4.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.97 | CX Basic pKa: | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: 0.01 |
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):