| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5087162
Max Phase: Preclinical
Molecular Formula: C25H26ClFN6O3S
Molecular Weight: 545.04
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCC3CN(C(C)C)C3)c12
Standard InChI: InChI=1S/C25H26ClFN6O3S/c1-14(2)33-11-16(12-33)13-36-25-22-15(3)30-31-24(22)28-23(29-25)17-4-7-19(8-5-17)32-37(34,35)21-10-18(26)6-9-20(21)27/h4-10,14,16,32H,11-13H2,1-3H3,(H,28,29,30,31)
Standard InChI Key: WTEUPKJOZIACQY-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase Sgk1 2343 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 545.04 | Molecular Weight (Monoisotopic): 544.1460 | AlogP: 4.64 | #Rotatable Bonds: 8 |
| Polar Surface Area: 113.10 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.48 | CX Basic pKa: 8.37 | CX LogP: 3.11 | CX LogD: 3.20 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.33 | Np Likeness Score: -2.05 |
References
| 1. Halland N, Schmidt F, Weiss T, Li Z, Czech J, Saas J, Ding-Pfennigdorff D, Dreyer MK, Strübing C, Nazare M.. (2022) Rational Design of Highly Potent, Selective, and Bioavailable SGK1 Protein Kinase Inhibitors for the Treatment of Osteoarthritis., 65 (2.0): [PMID:34931844] [10.1021/acs.jmedchem.1c01601] |
Source
Source(1):