| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284115
Max Phase: Preclinical
Molecular Formula: C45H51ClN9O5P
Molecular Weight: 864.39
Associated Items:
Representations
Canonical SMILES: COc1cc(N2CCC(N3CCN(CCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
Standard InChI: InChI=1S/C45H51ClN9O5P/c1-60-39-27-32(14-15-36(39)49-45-47-28-35(46)42(51-45)48-37-12-4-5-13-40(37)61(2,3)59)53-21-18-31(19-22-53)54-25-23-52(24-26-54)20-7-6-9-30-10-8-11-33-34(30)29-55(44(33)58)38-16-17-41(56)50-43(38)57/h4-5,8,10-15,27-28,31,38H,7,16-26,29H2,1-3H3,(H,50,56,57)(H2,47,48,49,51)
Standard InChI Key: WTUTUUAYVNLJQA-UHFFFAOYSA-N
Associated Targets(Human)
Protein cereblon/Epidermal growth factor receptor 191 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: 864.39 | Molecular Weight (Monoisotopic): 863.3439 | AlogP: 5.66 | #Rotatable Bonds: 11 |
| Polar Surface Area: 152.34 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 8.34 | CX LogP: 3.88 | CX LogD: 2.86 |
| Aromatic Rings: 4 | Heavy Atoms: 61 | QED Weighted: 0.10 | Np Likeness Score: -0.89 |
References
| 1. Li D, Yu D, Li Y, Yang R.. (2022) A bibliometric analysis of PROTAC from 2001 to 2021., 244 [PMID:36274273] [10.1016/j.ejmech.2022.114838] |
Source
Source(1):