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ID: ALA4549229
Max Phase: Preclinical
Molecular Formula: C16H16F4N4O2
Molecular Weight: 372.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)nc2)c(F)c1N
Standard InChI: InChI=1S/C16H16F4N4O2/c1-2-26-15(25)24-11-5-4-10(13(17)14(11)21)22-7-9-3-6-12(23-8-9)16(18,19)20/h3-6,8,22H,2,7,21H2,1H3,(H,24,25)
Standard InChI Key: QGMYAHJROPECLZ-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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Voltage-gated potassium channel subunit Kv7.5 49 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: 372.32 | Molecular Weight (Monoisotopic): 372.1209 | AlogP: 4.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.31 | CX Basic pKa: 3.08 | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.55 | 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] |
| 2. Hernandez CC, Tarfa RA, Miguel I Limcaoco J, Liu R, Mondal P, Hill C, Keith Duncan R, Tzounopoulos T, Stephenson CRJ, O'Meara MJ, Wipf P.. (2022) Development of an automated screen for Kv7.2 potassium channels and discovery of a new agonist chemotype., 71 [PMID:35671848] [10.1016/j.bmcl.2022.128841] |
Source
Source(1):