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ID: ALA3623679
Max Phase: Preclinical
Molecular Formula: C21H32BrNO2
Molecular Weight: 329.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CN1CC(O)(c2ccc(C3CCCCC3)cc2)OC2CCCCC21
Standard InChI: InChI=1S/C21H31NO2.BrH/c1-22-15-21(23,24-20-10-6-5-9-19(20)22)18-13-11-17(12-14-18)16-7-3-2-4-8-16;/h11-14,16,19-20,23H,2-10,15H2,1H3;1H
Standard InChI Key: SYBIGPPHSIXOQL-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: 329.48 | Molecular Weight (Monoisotopic): 329.2355 | AlogP: 4.15 | #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: 10.99 | CX Basic pKa: 7.36 | CX LogP: 5.10 | CX LogD: 4.81 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.88 | Np Likeness Score: 0.62 |
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):