| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273652
Max Phase: Preclinical
Molecular Formula: C43H50N14O5
Molecular Weight: 842.97
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1cn(C2CCCC2)c2cnc(Nc3ccc(N4CCN(c5cn(CCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc12
Standard InChI: InChI=1S/C43H50N14O5/c1-52(2)40(60)30-25-56(27-9-4-5-10-27)33-24-46-43(49-38(30)33)47-34-15-13-28(23-45-34)53-19-21-54(22-20-53)35-26-55(51-50-35)18-7-3-6-17-44-31-12-8-11-29-37(31)42(62)57(41(29)61)32-14-16-36(58)48-39(32)59/h8,11-13,15,23-27,32,44H,3-7,9-10,14,16-22H2,1-2H3,(H,48,58,59)(H,45,46,47,49)
Standard InChI Key: FCURMICREJRIDK-UHFFFAOYSA-N
Associated Targets(Human)
Protein cereblon/Cyclin-dependent kinase 4 68 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: 842.97 | Molecular Weight (Monoisotopic): 842.4089 | AlogP: 3.99 | #Rotatable Bonds: 14 |
| Polar Surface Area: 208.71 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.56 | CX Basic pKa: 3.93 | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 5 | Heavy Atoms: 62 | QED Weighted: 0.11 | Np Likeness Score: -1.22 |
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):