| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1909931
Max Phase: Preclinical
Molecular Formula: C34H38I2N2
Molecular Weight: 474.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cccc2cc[n+](C)c(Cc3cccc(Cc4c5c(C(C)C)cccc5cc[n+]4C)c3)c12.[I-].[I-]
Standard InChI: InChI=1S/C34H38N2.2HI/c1-23(2)29-14-8-12-27-16-18-35(5)31(33(27)29)21-25-10-7-11-26(20-25)22-32-34-28(17-19-36(32)6)13-9-15-30(34)24(3)4;;/h7-20,23-24H,21-22H2,1-6H3;2*1H/q+2;;/p-2
Standard InChI Key: WKAAVKFFODUYEE-UHFFFAOYSA-L
Associated Targets(Human)
Small conductance calcium-activated potassium channel protein 2 20 Activities
Small conductance calcium-activated potassium channel protein 3 139 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Small conductance calcium-activated potassium channel protein 2 74 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 474.69 | Molecular Weight (Monoisotopic): 474.3024 | AlogP: 7.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 7.76 | Molecular Species: NEUTRAL | HBA: 0 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.88 | CX LogD: -0.88 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.23 | Np Likeness Score: 0.24 |
References
| 1. Badarau E, Dilly S, Dufour F, Poncin S, Seutin V, Liégeois JF.. (2011) Synthesis and radioligand binding studies of bis-(8-isopropyl-isoquinolinium) derivatives as ligands for apamin-sensitive sites on cloned SK2 and SK3 channels., 21 (22): [PMID:21978678] [10.1016/j.bmcl.2011.09.043] |
Source
Source(1):