| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4569395
Max Phase: Preclinical
Molecular Formula: C22H32O5
Molecular Weight: 376.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1CCC(C)(C)[C@H]2C[C@@H](O)C3=C[C@@H](CCC(=O)[C@@]21C)[C@H](C)C3=O
Standard InChI: InChI=1S/C22H32O5/c1-12-14-6-7-18(25)22(5)17(11-16(24)15(10-14)20(12)26)21(3,4)9-8-19(22)27-13(2)23/h10,12,14,16-17,19,24H,6-9,11H2,1-5H3/t12-,14+,16+,17+,19+,22+/m0/s1
Standard InChI Key: WTOYVIVJWKUKIQ-WJBAYVJOSA-N
Associated Targets(Human)
Receptor-interacting serine/threonine-protein kinase 3 468 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 376.49 | Molecular Weight (Monoisotopic): 376.2250 | AlogP: 3.24 | #Rotatable Bonds: 1 |
| Polar Surface Area: 80.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: 2.90 |
References
| 1. Zhuang C, Chen F.. (2020) Small-Molecule Inhibitors of Necroptosis: Current Status and Perspectives., 63 (4): [PMID:31622096] [10.1021/acs.jmedchem.9b01317] |
Source
Source(1):