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ID: ALA3261431
Max Phase: Preclinical
Molecular Formula: C15H14FN5O
Molecular Weight: 299.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(/C=C/CNC(=O)c2cc3cc(F)ccc3[nH]2)c[nH]1
Standard InChI: InChI=1S/C15H14FN5O/c16-10-3-4-12-9(6-10)7-13(21-12)14(22)18-5-1-2-11-8-19-15(17)20-11/h1-4,6-8,21H,5H2,(H,18,22)(H3,17,19,20)/b2-1+
Standard InChI Key: HFMHYLCYABPWMX-OWOJBTEDSA-N
Associated Targets(Human)
HepG2 196354 Activities
Voltage-gated potassium channel subunit Kv1.1 248 Activities
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Voltage-gated potassium channel subunit Kv1.2 28 Activities
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Voltage-gated potassium channel subunit Kv1.3 1067 Activities
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Voltage-gated potassium channel subunit Kv1.4 24 Activities
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Voltage-gated potassium channel subunit Kv1.5 1353 Activities
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Voltage-gated potassium channel subunit Kv1.6 20 Activities
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Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Streptococcus mutans 2687 Activities
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Pseudomonas aeruginosa 123386 Activities
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Voltage-gated potassium channel subunit Kv1.1 34 Activities
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Potassium voltage-gated channel subfamily A member 2 23 Activities
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Voltage-gated potassium channel subunit Kv1.3 28 Activities
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Voltage-gated potassium channel subunit Kv1.4 31 Activities
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Potassium voltage-gated channel subfamily A member 5 19 Activities
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Potassium voltage-gated channel subfamily A member 6 27 Activities
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Potassium voltage-gated channel subfamily H member 1 18 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: 299.31 | Molecular Weight (Monoisotopic): 299.1182 | AlogP: 2.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.59 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.52 | CX LogP: 1.51 | CX LogD: 0.50 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -0.44 |
References
| 1. Hodnik Ž, Łoś JM, Žula A, Zidar N, Jakopin Ž, Łoś M, Sollner Dolenc M, Ilaš J, Węgrzyn G, Peterlin Mašič L, Kikelj D.. (2014) Inhibition of biofilm formation by conformationally constrained indole-based analogues of the marine alkaloid oroidin., 24 (11): [PMID:24755428] [10.1016/j.bmcl.2014.03.094] |
| 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] |
| 3. Zidar N, Žula A, Tomašič T, Rogers M, Kirby RW, Tytgat J, Peigneur S, Kikelj D, Ilaš J, Mašič LP.. (2017) Clathrodin, hymenidin and oroidin, and their synthetic analogues as inhibitors of the voltage-gated potassium channels., 139 [PMID:28802123] [10.1016/j.ejmech.2017.08.015] |
Source
Source(1):