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ID: ALA3183497
Max Phase: Preclinical
Molecular Formula: C23H22N2O4
Molecular Weight: 390.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC)c1
Standard InChI: InChI=1S/C23H22N2O4/c1-3-29-21-14-7-5-12-19(21)23(27)25-17-10-8-9-16(15-17)24-22(26)18-11-4-6-13-20(18)28-2/h4-15H,3H2,1-2H3,(H,24,26)(H,25,27)
Standard InChI Key: YMXPNJJBXVCKAD-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 |
|---|
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: 390.44 | Molecular Weight (Monoisotopic): 390.1580 | AlogP: 4.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -1.12 |
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):