| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3623836
Max Phase: Preclinical
Molecular Formula: C24H32BrNO2
Molecular Weight: 365.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CC(C)(C)c1ccc(-c2ccc(C3(O)CN4CCCCC4CO3)cc2)cc1
Standard InChI: InChI=1S/C24H31NO2.BrH/c1-23(2,3)20-11-7-18(8-12-20)19-9-13-21(14-10-19)24(26)17-25-15-5-4-6-22(25)16-27-24;/h7-14,22,26H,4-6,15-17H2,1-3H3;1H
Standard InChI Key: NKLHHZBUCNZPHP-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: 365.52 | Molecular Weight (Monoisotopic): 365.2355 | AlogP: 4.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.96 | CX Basic pKa: 6.95 | CX LogP: 5.67 | CX LogD: 5.54 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.84 | Np Likeness Score: 0.02 |
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):