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ID: ALA3085876
Max Phase: Preclinical
Molecular Formula: C18H28N4O3S
Molecular Weight: 380.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC1CCc2nc(N)sc2C1
Standard InChI: InChI=1S/C18H28N4O3S/c1-18(2,3)25-17(24)22-8-4-5-13(22)15(23)20-10-11-6-7-12-14(9-11)26-16(19)21-12/h11,13H,4-10H2,1-3H3,(H2,19,21)(H,20,23)/t11?,13-/m0/s1
Standard InChI Key: QKXWPQGVSJQBDG-YUZLPWPTSA-N
Associated Targets(Human)
Sodium channel protein type IX alpha subunit 8393 Activities
Sodium channel protein type III alpha subunit 275 Activities
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Sodium channel protein type IV alpha subunit 583 Activities
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Sodium channel protein type V alpha subunit 3462 Activities
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HepG2 196354 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: 380.51 | Molecular Weight (Monoisotopic): 380.1882 | AlogP: 2.35 | #Rotatable Bonds: 3 |
| 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: 4.66 | CX LogP: 2.00 | CX LogD: 1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -1.39 |
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] |
| 2. Tomasic T, Nabergoj D, Vrbek S, Zidar N, Jakopin Z, Zula A, Hodnik Z, Jukic M, Anderluh M, Ilas J, Dolenc MS, Peluso J, Ubeaud-Sequier G, Muller CD, Masic LP, Kikelj D. (2015) Analogues of the marine alkaloids oroidin, clathrodin, and hymenidin induce apoptosis in human HepG2 and THP-1 cancer cells, 6 (1): [10.1039/C4MD00286E] |
Source
Source(1):