| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4445751
Max Phase: Preclinical
Molecular Formula: C19H16FNO2S
Molecular Weight: 341.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1cc2c(-c3ccc(F)cc3)cccc2s1)N1CCOCC1
Standard InChI: InChI=1S/C19H16FNO2S/c20-14-6-4-13(5-7-14)15-2-1-3-17-16(15)12-18(24-17)19(22)21-8-10-23-11-9-21/h1-7,12H,8-11H2
Standard InChI Key: JJHSPFJYDJOPFA-UHFFFAOYSA-N
Associated Targets(non-human)
Receptor-interacting serine/threonine-protein kinase 1 192 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: 341.41 | Molecular Weight (Monoisotopic): 341.0886 | AlogP: 4.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -1.88 |
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] |
| 2. Shi K, Zhang J, Zhou E, Wang J, Wang Y.. (2022) Small-Molecule Receptor-Interacting Protein 1 (RIP1) Inhibitors as Therapeutic Agents for Multifaceted Diseases: Current Medicinal Chemistry Insights and Emerging Opportunities., 65 (22.0): [PMID:36346971] [10.1021/acs.jmedchem.2c01518] |
Source
Source(1):