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ID: ALA3186000
Max Phase: Preclinical
Molecular Formula: C24H21F3N2O3
Molecular Weight: 442.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC(F)(F)F)c1
Standard InChI: InChI=1S/C24H21F3N2O3/c1-15(2)18-10-3-4-11-19(18)22(30)28-16-8-7-9-17(14-16)29-23(31)20-12-5-6-13-21(20)32-24(25,26)27/h3-15H,1-2H3,(H,28,30)(H,29,31)
Standard InChI Key: KDGYBECFXUGDMP-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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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: 442.44 | Molecular Weight (Monoisotopic): 442.1504 | AlogP: 6.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.83 | CX LogD: 6.83 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -1.03 |
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):