ID: ALA54144
Chembl Id: CHEMBL54144
PubChem CID: 10562858
Max Phase: Preclinical
Molecular Formula: C14H20ClNO
Molecular Weight: 253.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC(=O)NCCCc1cccc(Cl)c1
Standard InChI: InChI=1S/C14H20ClNO/c1-2-3-9-14(17)16-10-5-7-12-6-4-8-13(15)11-12/h4,6,8,11H,2-3,5,7,9-10H2,1H3,(H,16,17)
Standard InChI Key: OOHVLYTVVLHDIC-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: 253.77 | Molecular Weight (Monoisotopic): 253.1233 | AlogP: 3.58 | #Rotatable Bonds: 7 |
| 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: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.74 | Np Likeness Score: -1.17 |
| 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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