| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA202182
Max Phase: Preclinical
Molecular Formula: C11H15NO
Molecular Weight: 177.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(N2CCCCC2)cc1
Standard InChI: InChI=1S/C11H15NO/c13-11-6-4-10(5-7-11)12-8-2-1-3-9-12/h4-7,13H,1-3,8-9H2
Standard InChI Key: FJTDDUIPUAXKSP-UHFFFAOYSA-N
Associated Targets(non-human)
Large conductance calcium-activated potassium channel 44 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 177.25 | Molecular Weight (Monoisotopic): 177.1154 | AlogP: 2.38 | #Rotatable Bonds: 1 |
| Polar Surface Area: 23.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.31 | CX Basic pKa: 6.47 | CX LogP: 2.63 | CX LogD: 2.58 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.71 | Np Likeness Score: -0.68 |
References
| 1. Power EC, Ganellin CR, Benton DC.. (2006) Partial structures of ketoconazole as modulators of the large conductance calcium-activated potassium channel (BK(Ca))., 16 (4): [PMID:16359866] [10.1016/j.bmcl.2005.11.001] |
Source
Source(1):