| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194998
Max Phase: Preclinical
Molecular Formula: C28H28N4O3S
Molecular Weight: 500.62
Associated Items:
Representations
Canonical SMILES: O=C(CCCc1cn(S(=O)(=O)c2cccc3ccccc23)c2ccccc12)NCCCn1ccnc1
Standard InChI: InChI=1S/C28H28N4O3S/c33-28(30-16-7-18-31-19-17-29-21-31)15-6-10-23-20-32(26-13-4-3-11-24(23)26)36(34,35)27-14-5-9-22-8-1-2-12-25(22)27/h1-5,8-9,11-14,17,19-21H,6-7,10,15-16,18H2,(H,30,33)
Standard InChI Key: OHPCVDUIJYVHFR-UHFFFAOYSA-N
Associated Targets(Human)
Insulin-degrading enzyme 806 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: 500.62 | Molecular Weight (Monoisotopic): 500.1882 | AlogP: 4.76 | #Rotatable Bonds: 10 |
| Polar Surface Area: 85.99 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.79 | CX LogP: 3.90 | CX LogD: 3.83 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -1.24 |
References
| 1. Kraupner N, Dinh CP, Wen X, Landry V, Herledan A, Leroux F, Bosc D, Charton J, Maillard C, Warenghem S, Duplan I, Piveteau C, Hennuyer N, Staels B, Deprez B, Deprez-Poulain R.. (2022) Identification of indole-based activators of insulin degrading enzyme., 228 [PMID:34815130] [10.1016/j.ejmech.2021.113982] |
Source
Source(1):