| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094428
Max Phase: Preclinical
Molecular Formula: C21H15Cl2N9O3S
Molecular Weight: 544.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1nn[nH]n1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
Standard InChI: InChI=1S/C21H15Cl2N9O3S/c22-15-2-1-3-17(19(15)23)36(34,35)30-12-6-4-11(5-7-12)16-8-13(14-9-25-29-20(14)26-16)21(33)24-10-18-27-31-32-28-18/h1-9,30H,10H2,(H,24,33)(H,25,26,29)(H,27,28,31,32)
Standard InChI Key: XRTBAKKQGMRVFR-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: 544.38 | Molecular Weight (Monoisotopic): 543.0396 | AlogP: 3.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 171.30 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.75 | CX Basic pKa: 1.55 | CX LogP: 3.06 | CX LogD: 1.08 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: -2.28 |
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):