| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5086767
Max Phase: Preclinical
Molecular Formula: C23H18Cl2N8O3S
Molecular Weight: 557.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCCn1cnnc1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
Standard InChI: InChI=1S/C23H18Cl2N8O3S/c24-18-2-1-3-20(21(18)25)37(35,36)32-15-6-4-14(5-7-15)19-10-16(17-11-27-31-22(17)30-19)23(34)26-8-9-33-12-28-29-13-33/h1-7,10-13,32H,8-9H2,(H,26,34)(H,27,30,31)
Standard InChI Key: TWOBHUZLPZRSLK-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: 557.42 | Molecular Weight (Monoisotopic): 556.0600 | AlogP: 3.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 147.55 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.99 | CX Basic pKa: 2.37 | CX LogP: 2.20 | CX LogD: 1.76 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: -2.16 |
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):