| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198153
Max Phase: Preclinical
Molecular Formula: C22H22FNO4
Molecular Weight: 383.42
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)C1=CN(C(=O)CO)[C@H](c3ccc(OC)c(F)c3)[C@@H]1CC2
Standard InChI: InChI=1S/C22H22FNO4/c1-27-15-6-3-13-4-7-16-18(17(13)10-15)11-24(21(26)12-25)22(16)14-5-8-20(28-2)19(23)9-14/h3,5-6,8-11,16,22,25H,4,7,12H2,1-2H3/t16-,22-/m1/s1
Standard InChI Key: QUKIJYKPRXYBQP-OPAMFIHVSA-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: 383.42 | Molecular Weight (Monoisotopic): 383.1533 | AlogP: 3.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.60 | CX Basic pKa: | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.88 | Np Likeness Score: -0.12 |
References
| 1. 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):