| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4590950
Max Phase: Preclinical
Molecular Formula: C22H26FN3O
Molecular Weight: 367.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1)NC1CCCCC1
Standard InChI: InChI=1S/C22H26FN3O/c23-18-8-6-16(7-9-18)15-26-13-12-17-14-20(10-11-21(17)26)25-22(27)24-19-4-2-1-3-5-19/h6-11,14,19H,1-5,12-13,15H2,(H2,24,25,27)
Standard InChI Key: DMCOZKPSGFKLHX-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated potassium channel subunit Kv7.2 337 Activities
Arachidonate 5-lipoxygenase 6568 Activities
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Epoxide hydratase 3844 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: 367.47 | Molecular Weight (Monoisotopic): 367.2060 | AlogP: 4.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.37 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.38 | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.81 | Np Likeness Score: -1.90 |
References
| 1. Ostacolo C, Miceli F, Di Sarno V, Nappi P, Iraci N, Soldovieri MV, Ciaglia T, Ambrosino P, Vestuto V, Lauritano A, Musella S, Pepe G, Basilicata MG, Manfra M, Perinelli DR, Novellino E, Bertamino A, Gomez-Monterrey IM, Campiglia P, Taglialatela M.. (2020) Synthesis and Pharmacological Characterization of Conformationally Restricted Retigabine Analogues as Novel Neuronal Kv7 Channel Activators., 63 (1): [PMID:31815462] [10.1021/acs.jmedchem.9b00796] |
| 2. Cerqua I, Musella S, Peltner LK, D'Avino D, Di Sarno V, Granato E, Vestuto V, Di Matteo R, Pace S, Ciaglia T, Bilancia R, Smaldone G, Di Matteo F, Di Micco S, Bifulco G, Pepe G, Basilicata MG, Rodriquez M, Gomez-Monterrey IM, Campiglia P, Ostacolo C, Roviezzo F, Werz O, Rossi A, Bertamino A.. (2022) Discovery and Optimization of Indoline-Based Compounds as Dual 5-LOX/sEH Inhibitors: In Vitro and In Vivo Anti-Inflammatory Characterization., 65 (21.0): [PMID:36318728] [10.1021/acs.jmedchem.2c00817] |
Source
Source(1):