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ID: ALA3085875
Max Phase: Preclinical
Molecular Formula: C17H18N4OS
Molecular Weight: 326.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(s1)CC(CNC(=O)c1cc3ccccc3[nH]1)CC2
Standard InChI: InChI=1S/C17H18N4OS/c18-17-21-13-6-5-10(7-15(13)23-17)9-19-16(22)14-8-11-3-1-2-4-12(11)20-14/h1-4,8,10,20H,5-7,9H2,(H2,18,21)(H,19,22)
Standard InChI Key: ZNAGOGJXYGJLEM-UHFFFAOYSA-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 III alpha subunit 275 Activities
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Sodium channel protein type IV alpha subunit 583 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: 326.43 | Molecular Weight (Monoisotopic): 326.1201 | AlogP: 2.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.66 | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: -1.25 |
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):