| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5084696
Max Phase: Preclinical
Molecular Formula: C24H22Cl2N6O3S
Molecular Weight: 545.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCC(NC(=O)c2cc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)nc3[nH]ncc23)C1
Standard InChI: InChI=1S/C24H22Cl2N6O3S/c1-32-10-9-16(13-32)28-24(33)17-11-20(29-23-18(17)12-27-30-23)14-5-7-15(8-6-14)31-36(34,35)21-4-2-3-19(25)22(21)26/h2-8,11-12,16,31H,9-10,13H2,1H3,(H,28,33)(H,27,29,30)
Standard InChI Key: LGILVONNASJJBC-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: 545.45 | Molecular Weight (Monoisotopic): 544.0851 | AlogP: 4.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 120.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.96 | CX Basic pKa: 8.13 | CX LogP: 2.24 | CX LogD: 2.15 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -2.07 |
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):