| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5084905
Max Phase: Preclinical
Molecular Formula: C22H19Cl2N5O3S
Molecular Weight: 504.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
Standard InChI: InChI=1S/C22H19Cl2N5O3S/c1-12(2)26-22(30)15-10-18(27-21-16(15)11-25-28-21)13-6-8-14(9-7-13)29-33(31,32)19-5-3-4-17(23)20(19)24/h3-12,29H,1-2H3,(H,26,30)(H,25,27,28)
Standard InChI Key: SAJWGFTVRAIZGR-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: 504.40 | Molecular Weight (Monoisotopic): 503.0586 | AlogP: 4.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.99 | CX Basic pKa: 1.55 | CX LogP: 4.02 | CX LogD: 3.58 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -2.06 |
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):