| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA539871
Max Phase: Preclinical
Molecular Formula: C21H28ClNO3
Molecular Weight: 342.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[N+](CC)(CC)Cc1c(C)oc2c(C)c3oc(=O)cc(C)c3cc12.[Cl-]
Standard InChI: InChI=1S/C21H28NO3.ClH/c1-7-22(8-2,9-3)12-18-15(6)24-21-14(5)20-16(11-17(18)21)13(4)10-19(23)25-20;/h10-11H,7-9,12H2,1-6H3;1H/q+1;/p-1
Standard InChI Key: MMXITINVDYBCKZ-UHFFFAOYSA-M
Associated Targets(Human)
Voltage-gated potassium channel subunit Kv1.1 248 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: 342.46 | Molecular Weight (Monoisotopic): 342.2064 | AlogP: 4.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.20 | CX LogD: -0.20 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: 0.03 |
References
| 1. Wulff H, Rauer H, Düring T, Hanselmann C, Ruff K, Wrisch A, Grissmer S, Hänsel W.. (1998) Alkoxypsoralens, novel nonpeptide blockers of Shaker-type K+ channels: synthesis and photoreactivity., 41 (23): [PMID:9804693] [10.1021/jm981032o] |
Source
Source(1):