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ID: ALA1182155
Max Phase: Preclinical
Molecular Formula: C19H23NO5
Molecular Weight: 345.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1
Standard InChI: InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3/t14-/m0/s1
Standard InChI Key: GYSZUJHYXCZAKI-AWEZNQCLSA-N
Associated Targets(Human)
ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)
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Molecule Features
| Natural Product: Yes | 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: 345.40 | Molecular Weight (Monoisotopic): 345.1576 | AlogP: 2.51 | #Rotatable Bonds: 8 |
| Polar Surface Area: 58.18 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.76 | CX LogP: 2.51 | CX LogD: 1.14 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -0.20 |
References
| 1. Bonifazi A, Piergentili A, Del Bello F, Farande Y, Giannella M, Pigini M, Amantini C, Nabissi M, Farfariello V, Santoni G, Poggesi E, Leonardi A, Menegon S, Quaglia W.. (2013) Structure-activity relationships in 1,4-benzodioxan-related compounds. 11. (1) reversed enantioselectivity of 1,4-dioxane derivatives in α1-adrenergic and 5-HT1A receptor binding sites recognition., 56 (2): [PMID:23252794] [10.1021/jm301525w] |
| 2. Bolchi C, Bavo F, Appiani R, Roda G, Pallavicini M.. (2020) 1,4-Benzodioxane, an evergreen, versatile scaffold in medicinal chemistry: A review of its recent applications in drug design., 200 [PMID:32502862] [10.1016/j.ejmech.2020.112419] |
Source
Source(1):