| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197587
Max Phase: Preclinical
Molecular Formula: C21H20ClN3O3
Molecular Weight: 397.86
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1)N1CCC2(CC1)NC(=O)N(Cc1cccc(Cl)c1)C2=O
Standard InChI: InChI=1S/C21H20ClN3O3/c22-17-8-4-5-15(13-17)14-25-19(27)21(23-20(25)28)9-11-24(12-10-21)18(26)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2,(H,23,28)
Standard InChI Key: IMNMERDXXWBEER-UHFFFAOYSA-N
Associated Targets(Human)
Receptor-interacting serine/threonine-protein kinase 1 1548 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: 397.86 | Molecular Weight (Monoisotopic): 397.1193 | AlogP: 3.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.72 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.08 | CX Basic pKa: | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.81 | Np Likeness Score: -1.78 |
References
| 1. Niu A, Lin L, Zhang D, Jiang K, Weng D, Zhou W, Wang J.. (2022) Discovery of novel 2,8-diazaspiro[4.5]decan-1-one derivatives as potent RIPK1 kinase inhibitors., 59 [PMID:35228069] [10.1016/j.bmc.2022.116686] |
Source
Source(1):