ID: ALA284158
Chembl Id: CHEMBL284158
PubChem CID: 699129
Max Phase: Preclinical
Molecular Formula: C13H16N2O
Molecular Weight: 216.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NCCc1c[nH]c2ccc(C)cc12
Standard InChI: InChI=1S/C13H16N2O/c1-9-3-4-13-12(7-9)11(8-15-13)5-6-14-10(2)16/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Standard InChI Key: MUZPBNQEMRYLDI-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 216.28 | Molecular Weight (Monoisotopic): 216.1263 | AlogP: 2.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 44.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.81 | Np Likeness Score: -0.72 |
| 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] |
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