| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198366
Max Phase: Preclinical
Molecular Formula: C22H23N3O3
Molecular Weight: 377.44
Associated Items:
Representations
Canonical SMILES: CN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(C(=O)c1ccccc1)CC2
Standard InChI: InChI=1S/C22H23N3O3/c1-23-21(28)25(16-17-8-4-2-5-9-17)20(27)22(23)12-14-24(15-13-22)19(26)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3
Standard InChI Key: RVXRLPMYLUTRPD-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: 377.44 | Molecular Weight (Monoisotopic): 377.1739 | AlogP: 2.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.93 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: -1.17 |
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):