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ID: ALA3085867
Max Phase: Preclinical
Molecular Formula: C17H26N4O3S
Molecular Weight: 366.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2nc(N)sc2C1
Standard InChI: InChI=1S/C17H26N4O3S/c1-17(2,3)24-16(23)21-8-4-5-12(21)14(22)19-10-6-7-11-13(9-10)25-15(18)20-11/h10,12H,4-9H2,1-3H3,(H2,18,20)(H,19,22)/t10-,12-/m0/s1
Standard InChI Key: OPCHXZNGOYKFPJ-JQWIXIFHSA-N
Associated Targets(Human)
Sodium channel protein type V alpha subunit 3462 Activities
Sodium channel protein type IX alpha subunit 8393 Activities
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Sodium channel protein type IV alpha subunit 583 Activities
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Sodium channel protein type III alpha subunit 275 Activities
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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: 366.49 | Molecular Weight (Monoisotopic): 366.1726 | AlogP: 2.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 97.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.47 | CX LogP: 1.68 | CX LogD: 1.68 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: -1.53 |
References
| 1. Hodnik Ž, Tomašić T, Mašič LP, Chan F, Kirby RW, Madge DJ, Kikelj D.. (2013) Novel state-dependent voltage-gated sodium channel modulators, based on marine alkaloids from Agelas sponges., 70 [PMID:24148992] [10.1016/j.ejmech.2013.07.034] |
Source
Source(1):