| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2391819
Max Phase: Preclinical
Molecular Formula: C32H36F6N4O6
Molecular Weight: 410.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C1=C\C[n+]2ccc(c3ccccc32)NCCCCCNc2cc[n+](c3ccccc23)C/1.CO.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
Standard InChI: InChI=1S/C27H28N4.2C2HF3O2.CH4O.H2O/c1-6-16-28-24-14-20-30(26-12-4-2-10-22(24)26)18-8-9-19-31-21-15-25(29-17-7-1)23-11-3-5-13-27(23)31;2*3-2(4,5)1(6)7;1-2;/h2-5,8-15,20-21H,1,6-7,16-19H2;2*(H,6,7);2H,1H3;1H2/b9-8-,28-24+,29-25+;;;;
Standard InChI Key: RJKZZQNTAMLCCW-OMOITKGYSA-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: 410.57 | Molecular Weight (Monoisotopic): 410.2459 | AlogP: 4.83 | #Rotatable Bonds: 0 |
| Polar Surface Area: 31.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -4.19 | CX LogD: -4.19 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.32 | 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):