ID: ALA53192
Chembl Id: CHEMBL53192
PubChem CID: 10563944
Max Phase: Preclinical
Molecular Formula: C12H16BrNO
Molecular Weight: 270.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(=O)NCCCc1cccc(Br)c1
Standard InChI: InChI=1S/C12H16BrNO/c1-2-12(15)14-8-4-6-10-5-3-7-11(13)9-10/h3,5,7,9H,2,4,6,8H2,1H3,(H,14,15)
Standard InChI Key: ITLBUZUZZSNFRS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 270.17 | Molecular Weight (Monoisotopic): 269.0415 | AlogP: 2.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.82 | Np Likeness Score: -1.20 |
| 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] |
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