| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392239
Max Phase: Preclinical
Molecular Formula: C35H30Cl2F6N4O4
Molecular Weight: 529.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2c3cc[n+](c2c1)CCCCC[n+]1ccc(c2ccc(Cl)cc21)NCc1ccc(cc1)CN3.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
Standard InChI: InChI=1S/C31H28Cl2N4.2C2HF3O2/c32-24-8-10-26-28-12-16-36(30(26)18-24)14-2-1-3-15-37-17-13-29(27-11-9-25(33)19-31(27)37)35-21-23-6-4-22(5-7-23)20-34-28;2*3-2(4,5)1(6)7/h4-13,16-19H,1-3,14-15,20-21H2;2*(H,6,7)/b34-28+,35-29+;;
Standard InChI Key: NVEIJEVKSSXTSO-PTYNAMQASA-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: 529.52 | Molecular Weight (Monoisotopic): 528.1837 | AlogP: 7.28 | #Rotatable Bonds: 0 |
| Polar Surface Area: 31.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.86 | CX LogD: -1.86 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.21 | Np Likeness Score: 0.22 |
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):