| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2391823
Max Phase: Preclinical
Molecular Formula: C35H34F6N4O6
Molecular Weight: 476.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.Oc1c2cccc1CNc1cc[n+](c3ccccc13)CCCCC[n+]1ccc(c3ccccc31)NC2
Standard InChI: InChI=1S/C31H30N4O.2C2HF3O2.H2O/c36-31-23-9-8-10-24(31)22-33-28-16-20-35(30-14-5-3-12-26(28)30)18-7-1-6-17-34-19-15-27(32-21-23)25-11-2-4-13-29(25)34;2*3-2(4,5)1(6)7;/h2-5,8-16,19-20,36H,1,6-7,17-18,21-22H2;2*(H,6,7);1H2/b32-27+,33-28+;;;
Standard InChI Key: GIJWCATWZDGJBS-GUFMPSLUSA-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: 476.62 | Molecular Weight (Monoisotopic): 476.2565 | AlogP: 5.68 | #Rotatable Bonds: 0 |
| Polar Surface Area: 52.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.93 | CX Basic pKa: | CX LogP: -3.37 | CX LogD: -3.38 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: 0.25 |
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):