| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4540288
Max Phase: Preclinical
Molecular Formula: C23H24FN3O4
Molecular Weight: 425.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OCC=C)c1
Standard InChI: InChI=1S/C23H24FN3O4/c1-4-13-27(16-17-7-9-18(24)10-8-17)19-11-12-20(25-22(28)30-6-3)21(15-19)26-23(29)31-14-5-2/h1,5,7-12,15H,2,6,13-14,16H2,3H3,(H,25,28)(H,26,29)
Standard InChI Key: KSGHJOUOARDHFU-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated potassium channel subunit Kv7.4 100 Activities
Voltage-gated potassium channel subunit Kv7.5 49 Activities
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Associated Targets(non-human)
Voltage-gated potassium channel subunit Kv7.2 268 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 425.46 | Molecular Weight (Monoisotopic): 425.1751 | AlogP: 4.77 | #Rotatable Bonds: 9 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.27 | CX Basic pKa: | CX LogP: 4.98 | CX LogD: 4.98 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.34 |
References
| 1. Wang L, Qiao GH, Hu HN, Gao ZB, Nan FJ.. (2019) Discovery of Novel Retigabine Derivatives as Potent KCNQ4 and KCNQ5 Channel Agonists with Improved Specificity., 10 (1): [PMID:30655942] [10.1021/acsmedchemlett.8b00315] |
Source
Source(1):