| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3623834
Max Phase: Preclinical
Molecular Formula: C21H26BrNO3
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CN1CC(O)(c2ccc(-c3ccc(O)cc3)cc2)OC2CCCCC21
Standard InChI: InChI=1S/C21H25NO3.BrH/c1-22-14-21(24,25-20-5-3-2-4-19(20)22)17-10-6-15(7-11-17)16-8-12-18(23)13-9-16;/h6-13,19-20,23-24H,2-5,14H2,1H3;1H
Standard InChI Key: BXJUHRVFFDIEHV-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: 339.44 | Molecular Weight (Monoisotopic): 339.1834 | AlogP: 3.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.86 | CX Basic pKa: 7.38 | CX LogP: 4.32 | CX LogD: 4.03 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: 0.77 |
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):