| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189300
Max Phase: Preclinical
Molecular Formula: C25H22BrFN4O
Molecular Weight: 493.38
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1F)N1CCN(Cc2c(-c3ccc(Br)cc3)nc3ccccn23)CC1
Standard InChI: InChI=1S/C25H22BrFN4O/c26-19-10-8-18(9-11-19)24-22(31-12-4-3-7-23(31)28-24)17-29-13-15-30(16-14-29)25(32)20-5-1-2-6-21(20)27/h1-12H,13-17H2
Standard InChI Key: NABAWQRCDXXOMF-UHFFFAOYSA-N
Associated Targets(Human)
Potassium channel subfamily K member 3 756 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Properties
| Molecular Weight: 493.38 | Molecular Weight (Monoisotopic): 492.0961 | AlogP: 4.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.85 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.36 | CX LogP: 4.49 | CX LogD: 4.46 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -2.17 |
References
| 1. Arévalo B, Bedoya M, Kiper AK, Vergara F, Ramírez D, Mazola Y, Bustos D, Zúñiga R, Cikutovic R, Cayo A, Rinné S, Ramirez-Apan MT, Sepúlveda FV, Cerda O, López-Collazo E, Decher N, Zúñiga L, Gutierrez M, González W.. (2022) Selective TASK-1 Inhibitor with a Defined Structure-Activity Relationship Reduces Cancer Cell Proliferation and Viability., 65 (22.0): [PMID:36378530] [10.1021/acs.jmedchem.1c00378] |
Source
Source(1):