| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271364
Max Phase: Preclinical
Molecular Formula: C19H22N6O2
Molecular Weight: 366.43
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(NC(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)n[nH]1
Standard InChI: InChI=1S/C19H22N6O2/c1-19(2,3)15-9-16(22-21-15)20-18(26)17-13-11-27-14(10-25(13)24-23-17)12-7-5-4-6-8-12/h4-9,14H,10-11H2,1-3H3,(H2,20,21,22,26)/t14-/m1/s1
Standard InChI Key: MRXUZQRHXGLFQG-CQSZACIVSA-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: 366.43 | Molecular Weight (Monoisotopic): 366.1804 | AlogP: 2.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.51 | CX Basic pKa: 1.92 | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -1.21 |
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):