| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2391684
Max Phase: Preclinical
Molecular Formula: C26H32Br2N4O2S
Molecular Weight: 446.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O.[Br-].[Br-].c1ccc2c(c1)c1cc[n+]2CCOCC[n+]2ccc(c3ccccc32)NCCSCCN1
Standard InChI: InChI=1S/C26H28N4OS.2BrH.H2O/c1-3-7-25-21(5-1)23-9-13-29(25)15-17-31-18-16-30-14-10-24(22-6-2-4-8-26(22)30)28-12-20-32-19-11-27-23;;;/h1-10,13-14H,11-12,15-20H2;2*1H;1H2/b27-23+,28-24+;;;
Standard InChI Key: VPEJJDZYLHWNFF-OCTSVFRTSA-N
Associated Targets(non-human)
Small conductance calcium-activated potassium channel protein 3 210 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: 446.62 | Molecular Weight (Monoisotopic): 446.2129 | AlogP: 3.86 | #Rotatable Bonds: 0 |
| Polar Surface Area: 41.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -5.25 | CX LogD: -5.25 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -0.20 |
References
| 1. Yang D, Arifhodzic L, Ganellin CR, Jenkinson DH.. (2013) Further studies on bis-charged tetraazacyclophanes as potent inhibitors of small conductance Ca(2+)-activated K+ channels., 63 [PMID:23685886] [10.1016/j.ejmech.2013.02.029] |
Source
Source(1):