| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4549835
Max Phase: Preclinical
Molecular Formula: C17H15F4N5O2
Molecular Weight: 397.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)c(C#N)n2)c(F)c1N
Standard InChI: InChI=1S/C17H15F4N5O2/c1-2-28-16(27)26-12-6-5-11(14(18)15(12)23)24-8-9-3-4-10(17(19,20)21)13(7-22)25-9/h3-6,24H,2,8,23H2,1H3,(H,26,27)
Standard InChI Key: DWVPGHGPMISHHG-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: 397.33 | Molecular Weight (Monoisotopic): 397.1162 | AlogP: 3.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.30 | CX Basic pKa: 2.66 | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.51 |
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):