| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2391827
Max Phase: Preclinical
Molecular Formula: C34H40F6N4O5
Molecular Weight: 454.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCNc2cc[n+](c3ccccc23)CCC(C)CC[n+]2ccc(c3ccccc32)NCC1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
Standard InChI: InChI=1S/C30H36N4.2C2HF3O2.H2O/c1-23-11-17-31-27-15-21-33(29-9-5-3-7-25(27)29)19-13-24(2)14-20-34-22-16-28(32-18-12-23)26-8-4-6-10-30(26)34;2*3-2(4,5)1(6)7;/h3-10,15-16,21-24H,11-14,17-20H2,1-2H3;2*(H,6,7);1H2/b31-27+,32-28+;;;
Standard InChI Key: SHCQPEVYWOXYFD-RDHYOIAFSA-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: 454.66 | Molecular Weight (Monoisotopic): 454.3086 | AlogP: 5.94 | #Rotatable Bonds: 0 |
| Polar Surface Area: 31.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -3.12 | CX LogD: -3.12 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | 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):