| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192704
Max Phase: Preclinical
Molecular Formula: C24H25N3O2
Molecular Weight: 387.48
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc2[nH]ccc2c1)N1CCC2(CC1)CCN(Cc1ccccc1)C2=O
Standard InChI: InChI=1S/C24H25N3O2/c28-22(20-6-7-21-19(16-20)8-12-25-21)26-13-9-24(10-14-26)11-15-27(23(24)29)17-18-4-2-1-3-5-18/h1-8,12,16,25H,9-11,13-15,17H2
Standard InChI Key: NHSAWHKFIJMMMT-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: 387.48 | Molecular Weight (Monoisotopic): 387.1947 | AlogP: 3.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: -0.99 |
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):