| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2391690
Max Phase: Preclinical
Molecular Formula: C32H36F6N4O6
Molecular Weight: 442.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.OC1CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC1
Standard InChI: InChI=1S/C28H32N4O.2C2HF3O2.H2O/c33-22-12-16-29-25-14-20-31(27-10-4-2-8-23(25)27)18-6-1-7-19-32-21-15-26(30-17-13-22)24-9-3-5-11-28(24)32;2*3-2(4,5)1(6)7;/h2-5,8-11,14-15,20-22,33H,1,6-7,12-13,16-19H2;2*(H,6,7);1H2/b29-25+,30-26+;;;
Standard InChI Key: JWHORHIFGYYMAK-WLOGLECFSA-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: 442.61 | Molecular Weight (Monoisotopic): 442.2722 | AlogP: 4.42 | #Rotatable Bonds: 0 |
| Polar Surface Area: 52.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -5.22 | CX LogD: -5.22 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: 0.37 |
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):