| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5087068
Max Phase: Preclinical
Molecular Formula: C22H15Cl2N7O3S2
Molecular Weight: 560.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1nncs1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
Standard InChI: InChI=1S/C22H15Cl2N7O3S2/c23-16-2-1-3-18(20(16)24)36(33,34)31-13-6-4-12(5-7-13)17-8-14(15-9-26-30-21(15)28-17)22(32)25-10-19-29-27-11-35-19/h1-9,11,31H,10H2,(H,25,32)(H,26,28,30)
Standard InChI Key: HFBATIKZERCDEU-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: 560.45 | Molecular Weight (Monoisotopic): 559.0055 | AlogP: 4.51 | #Rotatable Bonds: 7 |
| Polar Surface Area: 142.62 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.99 | CX Basic pKa: 1.55 | CX LogP: 2.82 | CX LogD: 2.38 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.27 | Np Likeness Score: -2.37 |
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):