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ID: ALA284521
Max Phase: Preclinical
Molecular Formula: C12H13FN2O
Molecular Weight: 220.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NCCc1c[nH]c2ccc(F)cc12
Standard InChI: InChI=1S/C12H13FN2O/c1-8(16)14-5-4-9-7-15-12-3-2-10(13)6-11(9)12/h2-3,6-7,15H,4-5H2,1H3,(H,14,16)
Standard InChI Key: UDLASALUJLTGJV-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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NOTUM Tchem Palmitoleoyl-protein carboxylesterase NOTUM (562 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: 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: 220.25 | Molecular Weight (Monoisotopic): 220.1012 | AlogP: 1.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 44.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.45 | CX LogD: 1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: -1.09 |
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. Mahy W, Patel M, Steadman D, Woodward HL, Atkinson BN, Svensson F, Willis NJ, Flint A, Papatheodorou D, Zhao Y, Vecchia L, Ruza RR, Hillier J, Frew S, Monaghan A, Costa A, Bictash M, Walter MW, Jones EY, Fish PV.. (2020) Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity., 63 (17): [PMID:32787107] [10.1021/acs.jmedchem.0c00660] |
| 4. Bayle ED, Svensson F, Atkinson BN, Steadman D, Willis NJ, Woodward HL, Whiting P, Vincent JP, Fish PV.. (2021) Carboxylesterase Notum Is a Druggable Target to Modulate Wnt Signaling., 64 (8.0): [PMID:33783220] [10.1021/acs.jmedchem.0c01974] |
Source
Source(1):