| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195455
Max Phase: Preclinical
Molecular Formula: C19H25N3O4S
Molecular Weight: 391.49
Associated Items:
Representations
Canonical SMILES: CCCS(=O)(=O)Nc1ccccc1C(=O)N[C@H](CC)c1ccc(OC)nc1
Standard InChI: InChI=1S/C19H25N3O4S/c1-4-12-27(24,25)22-17-9-7-6-8-15(17)19(23)21-16(5-2)14-10-11-18(26-3)20-13-14/h6-11,13,16,22H,4-5,12H2,1-3H3,(H,21,23)/t16-/m1/s1
Standard InChI Key: UMICHMMDVJZKAV-MRXNPFEDSA-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: 391.49 | Molecular Weight (Monoisotopic): 391.1566 | AlogP: 3.12 | #Rotatable Bonds: 9 |
| Polar Surface Area: 97.39 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.36 | CX Basic pKa: 2.60 | CX LogP: 2.33 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -1.91 |
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):