| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4448132
Max Phase: Preclinical
Molecular Formula: C22H24FN3O4
Molecular Weight: 413.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OCC)c1
Standard InChI: InChI=1S/C22H24FN3O4/c1-4-13-26(15-16-7-9-17(23)10-8-16)18-11-12-19(24-21(27)29-5-2)20(14-18)25-22(28)30-6-3/h1,7-12,14H,5-6,13,15H2,2-3H3,(H,24,27)(H,25,28)
Standard InChI Key: IXCVFHVYOARRRS-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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Voltage-gated potassium channel subunit Kv7.1 147 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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Voltage-gated potassium channel subunit Kv7.3 3 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: 413.45 | Molecular Weight (Monoisotopic): 413.1751 | AlogP: 4.60 | #Rotatable Bonds: 8 |
| 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: 12.28 | CX Basic pKa: | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -1.37 |
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):