| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286173
Max Phase: Preclinical
Molecular Formula: C19H26N4O3S
Molecular Weight: 390.51
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(NC(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)n[nH]1
Standard InChI: InChI=1S/C19H26N4O3S/c1-19(2,3)16-12-17(22-21-16)20-18(24)13-8-10-15(11-9-13)27(25,26)23-14-6-4-5-7-14/h8-12,14,23H,4-7H2,1-3H3,(H2,20,21,22,24)
Standard InChI Key: QKPXNLFXGWMNJO-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase 25 577 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 390.51 | Molecular Weight (Monoisotopic): 390.1726 | AlogP: 3.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.78 | CX Basic pKa: 1.95 | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -1.61 |
References
| 1. Kiyeleko S, Hocine S, Mautino G, Kuenemann M, Nawrotek A, Miallau L, Vuillard LM, Mirguet O, Kotschy A, Hanessian S.. (2022) Targeting non-alcoholic fatty liver disease: Design, X-ray co-crystal structure and synthesis of 'first-in-kind' inhibitors of serine/threonine kinase25., 75 [PMID:36030002] [10.1016/j.bmcl.2022.128950] |
Source
Source(1):