| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5085476
Max Phase: Preclinical
Molecular Formula: C23H20ClF3N6O3S
Molecular Weight: 552.97
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCNCC3(F)F)c12
Standard InChI: InChI=1S/C23H20ClF3N6O3S/c1-12-19-21(32-31-12)29-20(30-22(19)36-18-8-9-28-11-23(18,26)27)13-2-5-15(6-3-13)33-37(34,35)17-10-14(24)4-7-16(17)25/h2-7,10,18,28,33H,8-9,11H2,1H3,(H,29,30,31,32)
Standard InChI Key: GGGNEMNJKLCCLN-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: 552.97 | Molecular Weight (Monoisotopic): 552.0958 | AlogP: 4.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.89 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.24 | CX Basic pKa: 6.85 | CX LogP: 3.72 | CX LogD: 3.58 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.33 | Np Likeness Score: -1.48 |
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):