| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4755242
Max Phase: Preclinical
Molecular Formula: C40H43F3N8O8
Molecular Weight: 820.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1cc2nc(CCC(C)(C)C(=O)NCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1
Standard InChI: InChI=1S/C40H43F3N8O8/c1-5-59-29-21-25-28(20-26(29)48-34(53)24-10-7-11-30(46-24)40(41,42)43)50(4)31(47-25)14-15-39(2,3)38(57)45-17-19-58-18-16-44-23-9-6-8-22-33(23)37(56)51(36(22)55)27-12-13-32(52)49-35(27)54/h6-11,20-21,27,44H,5,12-19H2,1-4H3,(H,45,57)(H,48,53)(H,49,52,54)
Standard InChI Key: GCUKHYXCNUZAKQ-UHFFFAOYSA-N
Associated Targets(Human)
Protein cereblon/IRAK4 80 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: 820.83 | Molecular Weight (Monoisotopic): 820.3156 | AlogP: 4.24 | #Rotatable Bonds: 16 |
| Polar Surface Area: 202.95 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 5.56 | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 4 | Heavy Atoms: 59 | QED Weighted: 0.09 | Np Likeness Score: -1.19 |
References
| 1. Chen Y,Ning Y,Bai G,Tong L,Zhang T,Zhou J,Zhang H,Xie H,Ding J,Duan W. (2021) Design, Synthesis, and Biological Evaluation of IRAK4-Targeting PROTACs., 12 (1.0): [PMID:33488968] [10.1021/acsmedchemlett.0c00474] |
Source
Source(1):