| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3217202
Max Phase: Preclinical
Molecular Formula: C31H48Cl2N2
Molecular Weight: 446.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cccc2c1C(CCCCCC1c3c(cccc3C(C)C)CCN1C)N(C)CC2.Cl.Cl
Standard InChI: InChI=1S/C31H46N2.2ClH/c1-22(2)26-14-10-12-24-18-20-32(5)28(30(24)26)16-8-7-9-17-29-31-25(19-21-33(29)6)13-11-15-27(31)23(3)4;;/h10-15,22-23,28-29H,7-9,16-21H2,1-6H3;2*1H
Standard InChI Key: RHAOTEVHRKQFII-UHFFFAOYSA-N
Associated Targets(Human)
Small conductance calcium-activated potassium channel protein 2 20 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: 446.72 | Molecular Weight (Monoisotopic): 446.3661 | AlogP: 7.64 | #Rotatable Bonds: 8 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.68 | CX LogP: 8.26 | CX LogD: 4.32 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: 0.32 |
References
| 1. Badarau E, Dilly S, Dufour F, Poncin S, Seutin V, Liégeois JF.. (2011) Synthesis and radioligand binding studies of bis-(8-isopropyl-isoquinolinium) derivatives as ligands for apamin-sensitive sites on cloned SK2 and SK3 channels., 21 (22): [PMID:21978678] [10.1016/j.bmcl.2011.09.043] |
Source
Source(1):