| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190562
Max Phase: Preclinical
Molecular Formula: C22H23FN2O2
Molecular Weight: 366.44
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1)N1CCC2(CC1)CCN(Cc1cccc(F)c1)C2=O
Standard InChI: InChI=1S/C22H23FN2O2/c23-19-8-4-5-17(15-19)16-25-14-11-22(21(25)27)9-12-24(13-10-22)20(26)18-6-2-1-3-7-18/h1-8,15H,9-14,16H2
Standard InChI Key: XVQLDCIRSCHSLQ-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: 366.44 | Molecular Weight (Monoisotopic): 366.1744 | AlogP: 3.48 | #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: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.83 | Np Likeness Score: -1.45 |
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):