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ID: ALA3085868
Max Phase: Preclinical
Molecular Formula: C12H20Cl2N4OS
Molecular Weight: 266.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.Nc1nc2c(s1)C[C@@H](NC(=O)[C@@H]1CCCN1)CC2
Standard InChI: InChI=1S/C12H18N4OS.2ClH/c13-12-16-8-4-3-7(6-10(8)18-12)15-11(17)9-2-1-5-14-9;;/h7,9,14H,1-6H2,(H2,13,16)(H,15,17);2*1H/t7-,9-;;/m0../s1
Standard InChI Key: QTKCIOLFYDHNAJ-VZIDAPDWSA-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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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: 266.37 | Molecular Weight (Monoisotopic): 266.1201 | AlogP: 0.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.04 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.81 | CX LogP: 0.40 | CX LogD: -1.95 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: -1.16 |
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):