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ID: ALA3623840
Max Phase: Preclinical
Molecular Formula: C18H25BrN2O2S
Molecular Weight: 332.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CN1CC(O)(c2ccc(C3=NCCS3)cc2)OC2CCCCC21
Standard InChI: InChI=1S/C18H24N2O2S.BrH/c1-20-12-18(21,22-16-5-3-2-4-15(16)20)14-8-6-13(7-9-14)17-19-10-11-23-17;/h6-9,15-16,21H,2-5,10-12H2,1H3;1H
Standard InChI Key: WFXZAZQJJVWUDS-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: 332.47 | Molecular Weight (Monoisotopic): 332.1558 | AlogP: 2.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.92 | CX Basic pKa: 7.17 | CX LogP: 3.34 | CX LogD: 3.14 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.90 | Np Likeness Score: 0.58 |
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):