| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2391691
Max Phase: Preclinical
Molecular Formula: C34H36F6N4O6
Molecular Weight: 484.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCC2(CCN1)OCCO2
Standard InChI: InChI=1S/C30H34N4O2.2C2HF3O2/c1-6-18-33-20-12-26(24-8-2-4-10-28(24)33)31-16-14-30(35-22-23-36-30)15-17-32-27-13-21-34(19-7-1)29-11-5-3-9-25(27)29;2*3-2(4,5)1(6)7/h2-5,8-13,20-21H,1,6-7,14-19,22-23H2;2*(H,6,7)/b31-26+,32-27+;;
Standard InChI Key: KRGVUSDZQDACQL-KNKZUEPUSA-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: 484.64 | Molecular Weight (Monoisotopic): 484.2827 | AlogP: 4.80 | #Rotatable Bonds: 0 |
| Polar Surface Area: 50.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -3.88 | CX LogD: -3.88 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: 0.12 |
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):