| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2390965
Max Phase: Preclinical
Molecular Formula: C35H40F6N4O5
Molecular Weight: 466.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCC2CCC(CC2)CN1
Standard InChI: InChI=1S/C31H36N4.2C2HF3O2.H2O/c1-6-18-34-20-16-28(26-8-2-4-10-30(26)34)32-22-24-12-14-25(15-13-24)23-33-29-17-21-35(19-7-1)31-11-5-3-9-27(29)31;2*3-2(4,5)1(6)7;/h2-5,8-11,16-17,20-21,24-25H,1,6-7,12-15,18-19,22-23H2;2*(H,6,7);1H2/b32-28+,33-29+;;;
Standard InChI Key: PYGHYBCJLPBFLK-VXVGKYJASA-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: 466.67 | Molecular Weight (Monoisotopic): 466.3086 | AlogP: 6.08 | #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: -2.98 | CX LogD: -2.98 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: 0.19 |
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):