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ID: ALA4533912
Max Phase: Preclinical
Molecular Formula: C18H16F5N3O2
Molecular Weight: 401.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)cc2F)c1F
Standard InChI: InChI=1S/C18H16F5N3O2/c19-12-7-10(18(21,22)23)2-1-9(12)8-25-13-5-6-14(16(24)15(13)20)26-17(27)28-11-3-4-11/h1-2,5-7,11,25H,3-4,8,24H2,(H,26,27)
Standard InChI Key: DPTLGRURUYVEOK-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: 401.34 | Molecular Weight (Monoisotopic): 401.1163 | AlogP: 4.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.38 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.29 | CX Basic pKa: 3.03 | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -1.19 |
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):