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ID: ALA2332555
Max Phase: Preclinical
Molecular Formula: C28H40BrNO3
Molecular Weight: 437.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CC(C)(C)c1cc(-c2ccc(C3(O)CN4CCCCC4CO3)cc2)cc(C(C)(C)C)c1O
Standard InChI: InChI=1S/C28H39NO3.BrH/c1-26(2,3)23-15-20(16-24(25(23)30)27(4,5)6)19-10-12-21(13-11-19)28(31)18-29-14-8-7-9-22(29)17-32-28;/h10-13,15-16,22,30-31H,7-9,14,17-18H2,1-6H3;1H
Standard InChI Key: IAKIULQHWXPEBH-UHFFFAOYSA-N
Associated Targets(non-human)
Squalene synthetase 891 Activities
Plasma 10718 Activities
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Rattus norvegicus 775804 Activities
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Liver microsomes 8692 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: 437.62 | Molecular Weight (Monoisotopic): 437.2930 | AlogP: 5.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.74 | CX Basic pKa: 6.95 | CX LogP: 6.91 | CX LogD: 6.78 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.63 | Np Likeness Score: 0.35 |
References
| 1. Ladopoulou E, Matralis AN, Kourounakis AP.. (2013) New multifunctional Di-tert-butylphenoloctahydro(pyrido/benz)oxazine derivatives with antioxidant, antihyperlipidemic, and antidiabetic action., 56 (8): [PMID:23581491] [10.1021/jm400101e] |
Source
Source(1):