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ID: ALA3623681
Max Phase: Preclinical
Molecular Formula: C20H23BrN2O4
Molecular Weight: 354.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.O=[N+]([O-])c1ccc(-c2ccc(C3(O)CN4CCCCC4CO3)cc2)cc1
Standard InChI: InChI=1S/C20H22N2O4.BrH/c23-20(14-21-12-2-1-3-19(21)13-26-20)17-8-4-15(5-9-17)16-6-10-18(11-7-16)22(24)25;/h4-11,19,23H,1-3,12-14H2;1H
Standard InChI Key: ASFIOIICAFOYPH-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: 354.41 | Molecular Weight (Monoisotopic): 354.1580 | AlogP: 3.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.95 | CX Basic pKa: 6.93 | CX LogP: 4.06 | CX LogD: 3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -0.13 |
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):