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ID: ALA3183773
Max Phase: Preclinical
Molecular Formula: C22H17F3N2O2
Molecular Weight: 398.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1
Standard InChI: InChI=1S/C22H17F3N2O2/c1-14-5-2-6-15(11-14)20(28)26-18-9-4-10-19(13-18)27-21(29)16-7-3-8-17(12-16)22(23,24)25/h2-13H,1H3,(H,26,28)(H,27,29)
Standard InChI Key: ISMGZXXGNKTCRO-UHFFFAOYSA-N
Associated Targets(Human)
Potassium channel subfamily K member 9 192 Activities
Potassium channel subfamily K member 3 756 Activities
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Voltage-gated potassium channel subunit Kv7.2 337 Activities
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HERG 29587 Activities
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Inward rectifier potassium channel 2 37 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 398.38 | Molecular Weight (Monoisotopic): 398.1242 | AlogP: 5.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.55 | CX LogD: 5.55 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.42 |
References
| 1. PubChem BioAssay data set, |
| 2. Flaherty DP, Simpson DS, Miller M, Maki BE, Zou B, Shi J, Wu M, McManus OB, Aubé J, Li M, Golden JE.. (2014) Potent and selective inhibitors of the TASK-1 potassium channel through chemical optimization of a bis-amide scaffold., 24 (16): [PMID:25017033] [10.1016/j.bmcl.2014.06.032] |
Source
Source(2):