| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3623837
Max Phase: Preclinical
Molecular Formula: C25H34BrNO2
Molecular Weight: 379.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CN1CC(O)(c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)OC2CCCCC21
Standard InChI: InChI=1S/C25H33NO2.BrH/c1-24(2,3)20-13-9-18(10-14-20)19-11-15-21(16-12-19)25(27)17-26(4)22-7-5-6-8-23(22)28-25;/h9-16,22-23,27H,5-8,17H2,1-4H3;1H
Standard InChI Key: HHPIRXQQZPLFAB-UHFFFAOYSA-N
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
Squalene synthetase 891 Activities
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Liver 4264 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: 379.54 | Molecular Weight (Monoisotopic): 379.2511 | AlogP: 5.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.96 | CX Basic pKa: 7.38 | CX LogP: 6.17 | CX LogD: 5.88 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: 0.27 |
References
| 1. Ladopoulou EM, Matralis AN, Nikitakis A, Kourounakis AP.. (2015) Antihyperlipidemic morpholine derivatives with antioxidant activity: An investigation of the aromatic substitution., 23 (21): [PMID:26433631] [10.1016/j.bmc.2015.09.034] |
Source
Source(1):