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ID: ALA3633387
Max Phase: Preclinical
Molecular Formula: C17H19NO2
Molecular Weight: 269.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCC1COCC(c2ccccc2)(c2ccccc2)O1
Standard InChI: InChI=1S/C17H19NO2/c18-11-16-12-19-13-17(20-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16H,11-13,18H2
Standard InChI Key: SINNKSZURBXUGH-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate NMDA receptor; GRIN1/GRIN2A 719 Activities
MCF7 126967 Activities
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SK-BR-3 5175 Activities
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Associated Targets(non-human)
Sigma-1 receptor 3326 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: 269.34 | Molecular Weight (Monoisotopic): 269.1416 | AlogP: 2.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 44.48 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.41 | CX LogP: 2.46 | CX LogD: 0.49 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.93 | Np Likeness Score: 0.40 |
References
| 1. Bonifazi A, Del Bello F, Mammoli V, Piergentili A, Petrelli R, Cimarelli C, Pellei M, Schepmann D, Wünsch B, Barocelli E, Bertoni S, Flammini L, Amantini C, Nabissi M, Santoni G, Vistoli G, Quaglia W.. (2015) Novel Potent N-Methyl-d-aspartate (NMDA) Receptor Antagonists or σ1 Receptor Ligands Based on Properly Substituted 1,4-Dioxane Ring., 58 (21): [PMID:26430967] [10.1021/acs.jmedchem.5b01214] |
| 2. Morelli MB,Amantini C,Nabissi M,Santoni G,Wünsch B,Schepmann D,Cimarelli C,Pellei M,Santini C,Fontana S,Mammoli V,Quaglia W,Bonifazi A,Giannella M,Giorgioni G,Piergentili A,Del Bello F. (2019) Role of the NMDA Receptor in the Antitumor Activity of Chiral 1,4-Dioxane Ligands in MCF-7 and SKBR3 Breast Cancer Cells., 10 (4.0): [PMID:30996788] [10.1021/acsmedchemlett.8b00536] |
Source
Source(1):