| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1203927
Max Phase: Preclinical
Molecular Formula: C15H24ClNO2
Molecular Weight: 249.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC1c2cc(OC)c(OC)cc2CCN1C.Cl
Standard InChI: InChI=1S/C15H23NO2.ClH/c1-5-6-13-12-10-15(18-4)14(17-3)9-11(12)7-8-16(13)2;/h9-10,13H,5-8H2,1-4H3;1H
Standard InChI Key: JMBKIECPQWXLMY-UHFFFAOYSA-N
Associated Targets(non-human)
Small conductance calcium-activated potassium channel 260 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: 249.35 | Molecular Weight (Monoisotopic): 249.1729 | AlogP: 3.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.34 | CX LogP: 3.02 | CX LogD: 2.03 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: 0.76 |
References
| 1. Graulich A, Scuvée-Moreau J, Alleva L, Lamy C, Waroux O, Seutin V, Liégeois JF.. (2006) Synthesis and radioligand binding studies of methoxylated 1,2,3,4-tetrahydroisoquinolinium derivatives as ligands of the apamin-sensitive Ca2+-activated K+ channels., 49 (24): [PMID:17125273] [10.1021/jm0607395] |
Source
Source(1):