| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5093411
Max Phase: Preclinical
Molecular Formula: C21H19ClFN5O4S
Molecular Weight: 491.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCCCO)c12
Standard InChI: InChI=1S/C21H19ClFN5O4S/c1-12-18-20(27-26-12)24-19(25-21(18)32-10-2-9-29)13-3-6-15(7-4-13)28-33(30,31)17-11-14(22)5-8-16(17)23/h3-8,11,28-29H,2,9-10H2,1H3,(H,24,25,26,27)
Standard InChI Key: PSDGLCKPEAGEKW-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: 491.93 | Molecular Weight (Monoisotopic): 491.0830 | AlogP: 3.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 130.09 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.49 | CX Basic pKa: 2.52 | CX LogP: 3.44 | CX LogD: 2.70 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.32 | Np Likeness Score: -1.91 |
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):