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ID: ALA2332556
Max Phase: Preclinical
Molecular Formula: C29H42BrNO3
Molecular Weight: 451.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CN1CC(O)(c2ccc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)OC2CCCCC21
Standard InChI: InChI=1S/C29H41NO3.BrH/c1-27(2,3)22-16-20(17-23(26(22)31)28(4,5)6)19-12-14-21(15-13-19)29(32)18-30(7)24-10-8-9-11-25(24)33-29;/h12-17,24-25,31-32H,8-11,18H2,1-7H3;1H
Standard InChI Key: CNFRXVLYDLPPCN-UHFFFAOYSA-N
Associated Targets(non-human)
Squalene synthetase 891 Activities
Mus musculus 284745 Activities
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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: 451.65 | Molecular Weight (Monoisotopic): 451.3086 | AlogP: 6.07 | #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: 7.38 | CX LogP: 7.41 | CX LogD: 7.12 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.58 | Np Likeness Score: 0.55 |
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):