| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2391822
Max Phase: Preclinical
Molecular Formula: C36H36F6N4O6
Molecular Weight: 490.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c2cccc1CNc1cc[n+](c3ccccc13)CCCCC[n+]1ccc(c3ccccc31)NC2.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
Standard InChI: InChI=1S/C32H32N4O.2C2HF3O2.H2O/c1-37-32-24-10-9-11-25(32)23-34-29-17-21-36(31-15-6-4-13-27(29)31)19-8-2-7-18-35-20-16-28(33-22-24)26-12-3-5-14-30(26)35;2*3-2(4,5)1(6)7;/h3-6,9-17,20-21H,2,7-8,18-19,22-23H2,1H3;2*(H,6,7);1H2/b33-28+,34-29+;;;
Standard InChI Key: LYZBCBYUUQEJOG-CRHDWWHXSA-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: 490.65 | Molecular Weight (Monoisotopic): 490.2722 | AlogP: 5.98 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -3.22 | CX LogD: -3.22 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: 0.21 |
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):