| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA201837
Max Phase: Preclinical
Molecular Formula: C13H18N2O2
Molecular Weight: 234.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2CCN(C(C)=O)CC2)cc1
Standard InChI: InChI=1S/C13H18N2O2/c1-11(16)14-7-9-15(10-8-14)12-3-5-13(17-2)6-4-12/h3-6H,7-10H2,1-2H3
Standard InChI Key: AVCQLYXAEKNILW-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: 234.30 | Molecular Weight (Monoisotopic): 234.1368 | AlogP: 1.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.99 | CX LogP: 1.00 | CX LogD: 1.00 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.77 | Np Likeness Score: -1.32 |
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):