| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5087657
Max Phase: Preclinical
Molecular Formula: C27H26Cl2N6O3S
Molecular Weight: 585.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCN(CC2CC2)C1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
Standard InChI: InChI=1S/C27H26Cl2N6O3S/c28-22-2-1-3-24(25(22)29)39(37,38)34-18-8-6-17(7-9-18)23-12-20(21-13-30-33-26(21)32-23)27(36)31-19-10-11-35(15-19)14-16-4-5-16/h1-3,6-9,12-13,16,19,34H,4-5,10-11,14-15H2,(H,31,36)(H,30,32,33)
Standard InChI Key: PMCDRQWMEQBGOG-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: 585.52 | Molecular Weight (Monoisotopic): 584.1164 | AlogP: 4.95 | #Rotatable Bonds: 8 |
| Polar Surface Area: 120.08 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.99 | CX Basic pKa: 8.79 | CX LogP: 2.78 | CX LogD: 2.64 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.27 | Np Likeness Score: -2.15 |
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):