ID: ALA53888
Chembl Id: CHEMBL53888
PubChem CID: 10421581
Max Phase: Preclinical
Molecular Formula: C14H21NO2
Molecular Weight: 235.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC(=O)NCCCc1cccc(OC)c1
Standard InChI: InChI=1S/C14H21NO2/c1-3-6-14(16)15-10-5-8-12-7-4-9-13(11-12)17-2/h4,7,9,11H,3,5-6,8,10H2,1-2H3,(H,15,16)
Standard InChI Key: MNDQDKOXQCOYMY-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: 235.33 | Molecular Weight (Monoisotopic): 235.1572 | AlogP: 2.54 | #Rotatable Bonds: 7 |
| 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: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.74 | Np Likeness Score: -0.81 |
| 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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