| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2262185
Max Phase: Preclinical
Molecular Formula: C21H27NO2
Molecular Weight: 325.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Cc1ccc(C(C)C(=O)OCCCc2cccnc2)cc1
Standard InChI: InChI=1S/C21H27NO2/c1-16(2)14-18-8-10-20(11-9-18)17(3)21(23)24-13-5-7-19-6-4-12-22-15-19/h4,6,8-12,15-17H,5,7,13-14H2,1-3H3
Standard InChI Key: WMMFROBWCNGSLE-UHFFFAOYSA-N
Associated Targets(non-human)
Seed lipoxygenase-1 463 Activities
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 325.45 | Molecular Weight (Monoisotopic): 325.2042 | AlogP: 4.56 | #Rotatable Bonds: 8 |
| Polar Surface Area: 39.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.93 | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -0.34 |
References
| 1. Doulgkeris CM, Siskou IC, Xanthopoulou N, Lagouri V, Kravaritou C, Eleftheriou P, Kourounakis PN, Rekka EA. (2012) Compounds against inflammation and oxidative insult as potential agents for neurodegenerative disorders, 21 (9): [10.1007/s00044-011-9726-x] |
Source
Source(1):