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ID: ALA34327
Max Phase: Preclinical
Molecular Formula: C20H22N2O2
Molecular Weight: 322.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccccc1
Standard InChI: InChI=1S/C20H22N2O2/c1-15(23)21-11-10-17-14-22(13-16-6-4-3-5-7-16)20-9-8-18(24-2)12-19(17)20/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,23)
Standard InChI Key: NCLGVWVXAVALGO-UHFFFAOYSA-N
Associated Targets(Human)
MTNR1A Tclin Melatonin receptor (989 Activities)
MTNR1A Tclin Melatonin receptor 1A (2519 Activities)
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MTNR1B Tclin Melatonin receptor 1B (2168 Activities)
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Associated Targets(non-human)
Melatonin receptor (571 Activities)
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Melatonin receptor 1C (17 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: 322.41 | Molecular Weight (Monoisotopic): 322.1681 | AlogP: 3.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 43.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -1.12 |
References
| 1. Rivara S, Mor M, Silva C, Zuliani V, Vacondio F, Spadoni G, Bedini A, Tarzia G, Lucini V, Pannacci M, Fraschini F, Plazzi PV.. (2003) Three-dimensional quantitative structure-activity relationship studies on selected MT1 and MT2 melatonin receptor ligands: requirements for subtype selectivity and intrinsic activity modulation., 46 (8): [PMID:12672242] [10.1021/jm020982d] |
| 2. Mor M, Rivara S, Silva C, Bordi F, Plazzi PV, Spadoni G, Diamantini G, Balsamini C, Tarzia G, Fraschini F, Lucini V, Nonno R, Stankov BM.. (1998) Melatonin receptor ligands: synthesis of new melatonin derivatives and comprehensive comparative molecular field analysis (CoMFA) study., 41 (20): [PMID:9748358] [10.1021/jm9810093] |
| 3. Rivara S, Lorenzi S, Mor M, Plazzi PV, Spadoni G, Bedini A, Tarzia G.. (2005) Analysis of structure-activity relationships for MT2 selective antagonists by melatonin MT1 and MT2 receptor models., 48 (12): [PMID:15943478] [10.1021/jm048956y] |
Source
Source(1):