| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4551769
Max Phase: Preclinical
Molecular Formula: C16H17F6N3O2S
Molecular Weight: 429.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)Nc1ccc(NCc2cccc(S(F)(F)(F)(F)F)c2)c(F)c1N
Standard InChI: InChI=1S/C16H17F6N3O2S/c1-2-27-16(26)25-13-7-6-12(14(17)15(13)23)24-9-10-4-3-5-11(8-10)28(18,19,20,21)22/h3-8,24H,2,9,23H2,1H3,(H,25,26)
Standard InChI Key: AKYJGYNEPMATGG-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) 372 Activities
Voltage-gated potassium channel KCNQ3/KCNQ5 37 Activities
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Voltage-gated potassium channel subunit Kv7.4 100 Activities
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KCNQ4/KCNQ5 22 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 429.39 | Molecular Weight (Monoisotopic): 429.0946 | AlogP: 6.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.38 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.31 | CX Basic pKa: 3.08 | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: -0.96 |
References
| 1. Liu R, Tzounopoulos T, Wipf P.. (2019) Synthesis and Optimization of Kv7 (KCNQ) Potassium Channel Agonists: The Role of Fluorines in Potency and Selectivity., 10 (6): [PMID:31223450] [10.1021/acsmedchemlett.9b00097] |
Source
Source(1):