ID: ALA50398
Chembl Id: CHEMBL50398
PubChem CID: 10750842
Max Phase: Preclinical
Molecular Formula: C12H17NO2
Molecular Weight: 207.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(CCCNC(C)=O)c1
Standard InChI: InChI=1S/C12H17NO2/c1-10(14)13-8-4-6-11-5-3-7-12(9-11)15-2/h3,5,7,9H,4,6,8H2,1-2H3,(H,13,14)
Standard InChI Key: LOVJFNACINEBJW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 207.27 | Molecular Weight (Monoisotopic): 207.1259 | AlogP: 1.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.75 | Np Likeness Score: -0.71 |
| 1. Garratt PJ, Travard S, Vonhoff S, Tsotinis A, Sugden D.. (1996) Mapping the melatonin receptor. 4. Comparison of the binding affinities of a series of substituted phenylalkyl amides., 39 (9): [PMID:8627603] [10.1021/jm9508189] |
| 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. Hu Y, Ho MK, Chan KH, New DC, Wong YH.. (2010) Synthesis of substituted N-[3-(3-methoxyphenyl)propyl] amides as highly potent MT(2)-selective melatonin ligands., 20 (8): [PMID:20227878] [10.1016/j.bmcl.2010.02.084] |
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