| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197133
Max Phase: Preclinical
Molecular Formula: C21H22N2O2
Molecular Weight: 334.42
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1)N1CCC2(CC1)CN(Cc1ccccc1)C2=O
Standard InChI: InChI=1S/C21H22N2O2/c24-19(18-9-5-2-6-10-18)22-13-11-21(12-14-22)16-23(20(21)25)15-17-7-3-1-4-8-17/h1-10H,11-16H2
Standard InChI Key: STJULRYSHHELNZ-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: 334.42 | Molecular Weight (Monoisotopic): 334.1681 | AlogP: 2.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -1.01 |
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):