| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2391824
Max Phase: Preclinical
Molecular Formula: C35H33F6IN4O6
Molecular Weight: 602.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.Oc1c2cc(I)cc1CNc1cc[n+](c3ccccc13)CCCCC[n+]1ccc(c3ccccc31)NC2
Standard InChI: InChI=1S/C31H29IN4O.2C2HF3O2.H2O/c32-24-18-22-20-33-27-12-16-35(29-10-4-2-8-25(27)29)14-6-1-7-15-36-17-13-28(26-9-3-5-11-30(26)36)34-21-23(19-24)31(22)37;2*3-2(4,5)1(6)7;/h2-5,8-13,16-19,37H,1,6-7,14-15,20-21H2;2*(H,6,7);1H2/b33-27+,34-28+;;;
Standard InChI Key: SMXPLROFYAOKKX-UDLDAQIYSA-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: 602.52 | Molecular Weight (Monoisotopic): 602.1532 | AlogP: 6.29 | #Rotatable Bonds: 0 |
| Polar Surface Area: 52.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.49 | CX Basic pKa: | CX LogP: -2.44 | CX LogD: -2.47 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.14 | Np Likeness Score: 0.14 |
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):