| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3623843
Max Phase: Preclinical
Molecular Formula: C23H26BrNO2
Molecular Weight: 347.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CN1CC(O)(c2ccc3c(ccc4ccccc43)c2)OC2CCCCC21
Standard InChI: InChI=1S/C23H25NO2.BrH/c1-24-15-23(25,26-22-9-5-4-8-21(22)24)18-12-13-20-17(14-18)11-10-16-6-2-3-7-19(16)20;/h2-3,6-7,10-14,21-22,25H,4-5,8-9,15H2,1H3;1H
Standard InChI Key: QTQGWTUZENVENF-UHFFFAOYSA-N
Associated Targets(non-human)
Squalene synthetase 891 Activities
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Liver 4264 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 347.46 | Molecular Weight (Monoisotopic): 347.1885 | AlogP: 4.41 | #Rotatable Bonds: 1 |
| 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: 10.93 | CX Basic pKa: 7.40 | CX LogP: 4.96 | CX LogD: 4.66 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: 0.57 |
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):