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ID: ALA4450732
Max Phase: Preclinical
Molecular Formula: C17H16F4N4O2
Molecular Weight: 384.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)cn2)c1F
Standard InChI: InChI=1S/C17H16F4N4O2/c18-14-12(24-8-10-2-1-9(7-23-10)17(19,20)21)5-6-13(15(14)22)25-16(26)27-11-3-4-11/h1-2,5-7,11,24H,3-4,8,22H2,(H,25,26)
Standard InChI Key: FVIZXTKBSGKUQQ-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: 384.33 | Molecular Weight (Monoisotopic): 384.1209 | AlogP: 4.14 | #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: 13.29 | CX Basic pKa: 3.02 | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.30 |
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):