| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4760963
Max Phase: Preclinical
Molecular Formula: C42H47F3N8O7
Molecular Weight: 832.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1cc2nc(CCC(C)(C)C(=O)NCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1
Standard InChI: InChI=1S/C42H47F3N8O7/c1-5-60-31-23-27-30(22-28(31)50-36(55)26-14-11-15-32(48-26)42(43,44)45)52(4)33(49-27)18-19-41(2,3)40(59)47-21-9-7-6-8-20-46-25-13-10-12-24-35(25)39(58)53(38(24)57)29-16-17-34(54)51-37(29)56/h10-15,22-23,29,46H,5-9,16-21H2,1-4H3,(H,47,59)(H,50,55)(H,51,54,56)
Standard InChI Key: NNHCYILMHUGOAG-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: 832.88 | Molecular Weight (Monoisotopic): 832.3520 | AlogP: 5.79 | #Rotatable Bonds: 17 |
| Polar Surface Area: 193.72 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 5.56 | CX LogP: 5.55 | CX LogD: 5.54 |
| Aromatic Rings: 4 | Heavy Atoms: 60 | QED Weighted: 0.07 | Np Likeness Score: -1.04 |
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):