| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5172358
Max Phase: Preclinical
Molecular Formula: C25H21ClF3N5O2
Molecular Weight: 515.92
Associated Items:
Representations
Canonical SMILES: O=C(c1cccc(OC(F)(F)F)n1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccccn23)CC1
Standard InChI: InChI=1S/C25H21ClF3N5O2/c26-18-9-7-17(8-10-18)23-20(34-11-2-1-5-21(34)31-23)16-32-12-14-33(15-13-32)24(35)19-4-3-6-22(30-19)36-25(27,28)29/h1-11H,12-16H2
Standard InChI Key: SIFMANNOUHDCIV-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: 515.92 | Molecular Weight (Monoisotopic): 515.1336 | AlogP: 4.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.34 | CX LogP: 5.38 | CX LogD: 5.34 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.38 | Np Likeness Score: -1.96 |
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):