| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5085315
Max Phase: Preclinical
Molecular Formula: C23H21ClFN5O4S
Molecular Weight: 517.97
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCOCC3)c12
Standard InChI: InChI=1S/C23H21ClFN5O4S/c1-13-20-22(29-28-13)26-21(27-23(20)34-17-8-10-33-11-9-17)14-2-5-16(6-3-14)30-35(31,32)19-12-15(24)4-7-18(19)25/h2-7,12,17,30H,8-11H2,1H3,(H,26,27,28,29)
Standard InChI Key: UXTUBRIYSDWLPQ-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: 517.97 | Molecular Weight (Monoisotopic): 517.0987 | AlogP: 4.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 119.09 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.49 | CX Basic pKa: 2.50 | CX LogP: 3.97 | CX LogD: 3.23 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -1.83 |
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):