| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799493
Max Phase: Preclinical
Molecular Formula: C39H41F3N8O7
Molecular Weight: 790.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1cc2nc(CCC(C)(C)C(=O)NCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1
Standard InChI: InChI=1S/C39H41F3N8O7/c1-5-57-28-20-24-27(19-25(28)47-33(52)23-11-7-12-29(45-23)39(40,41)42)49(4)30(46-24)15-16-38(2,3)37(56)44-18-8-17-43-22-10-6-9-21-32(22)36(55)50(35(21)54)26-13-14-31(51)48-34(26)53/h6-7,9-12,19-20,26,43H,5,8,13-18H2,1-4H3,(H,44,56)(H,47,52)(H,48,51,53)
Standard InChI Key: GFJJTULDZFOWDS-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: 790.80 | Molecular Weight (Monoisotopic): 790.3050 | AlogP: 4.62 | #Rotatable Bonds: 14 |
| Polar Surface Area: 193.72 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 5.56 | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 4 | Heavy Atoms: 57 | QED Weighted: 0.10 | Np Likeness Score: -1.12 |
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):