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ID: ALA286814
Max Phase: Preclinical
Molecular Formula: C13H16N2O2
Molecular Weight: 232.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2[nH]cc(CCNC(C)=O)c12
Standard InChI: InChI=1S/C13H16N2O2/c1-9(16)14-7-6-10-8-15-11-4-3-5-12(17-2)13(10)11/h3-5,8,15H,6-7H2,1-2H3,(H,14,16)
Standard InChI Key: ZXGPNCSIPFYCDA-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: 232.28 | Molecular Weight (Monoisotopic): 232.1212 | AlogP: 1.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.15 | CX LogD: 1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -0.21 |
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] |
Source
Source(1):