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ID: ALA3623842
Max Phase: Preclinical
Molecular Formula: C22H24BrNO2
Molecular Weight: 333.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.OC1(c2ccc3c(ccc4ccccc43)c2)CN2CCCCC2CO1
Standard InChI: InChI=1S/C22H23NO2.BrH/c24-22(15-23-12-4-3-6-19(23)14-25-22)18-10-11-21-17(13-18)9-8-16-5-1-2-7-20(16)21;/h1-2,5,7-11,13,19,24H,3-4,6,12,14-15H2;1H
Standard InChI Key: WJFKJJKYLNFSEY-UHFFFAOYSA-N
Associated Targets(non-human)
Squalene synthetase 891 Activities
Rattus norvegicus 775804 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: 333.43 | Molecular Weight (Monoisotopic): 333.1729 | AlogP: 4.02 | #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: 6.97 | CX LogP: 4.46 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: 0.32 |
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):