ID: ALA51596
Chembl Id: CHEMBL51596
PubChem CID: 10846636
Max Phase: Preclinical
Molecular Formula: C13H19NO2
Molecular Weight: 221.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(=O)NCCCc1ccc(OC)cc1
Standard InChI: InChI=1S/C13H19NO2/c1-3-13(15)14-10-4-5-11-6-8-12(16-2)9-7-11/h6-9H,3-5,10H2,1-2H3,(H,14,15)
Standard InChI Key: YWIQWUVBKMVHCK-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: 221.30 | Molecular Weight (Monoisotopic): 221.1416 | AlogP: 2.15 | #Rotatable Bonds: 6 |
| 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: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: -0.80 |
| 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] |
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