| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5291371
Max Phase: Preclinical
Molecular Formula: C45H50FN11O5
Molecular Weight: 843.96
Associated Items:
Representations
Canonical SMILES: O=C1CCC(N2Cc3ccc(N4CC(F)(CN5CCC(N6Cc7cc(NC(=O)c8cnn9cccnc89)c(N8CCC(N9CCC9)CC8)cc7C6=O)CC5)C4)cc3C2=O)C(=O)N1
Standard InChI: InChI=1S/C45H50FN11O5/c46-45(26-54(27-45)32-4-3-28-23-56(44(62)33(28)20-32)37-5-6-39(58)50-42(37)60)25-51-15-7-31(8-16-51)55-24-29-19-36(49-41(59)35-22-48-57-14-1-11-47-40(35)57)38(21-34(29)43(55)61)53-17-9-30(10-18-53)52-12-2-13-52/h1,3-4,11,14,19-22,30-31,37H,2,5-10,12-13,15-18,23-27H2,(H,49,59)(H,50,58,60)
Standard InChI Key: JKYIFWKZEYQSBG-UHFFFAOYSA-N
Associated Targets(Human)
Protein cereblon/IRAK4 80 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: 843.96 | Molecular Weight (Monoisotopic): 843.3980 | AlogP: 3.07 | #Rotatable Bonds: 9 |
| Polar Surface Area: 159.04 | Molecular Species: BASE | HBA: 12 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.61 | CX Basic pKa: 8.97 | CX LogP: 0.91 | CX LogD: -0.93 |
| Aromatic Rings: 4 | Heavy Atoms: 62 | QED Weighted: 0.24 | Np Likeness Score: -0.97 |
References
| 1. Kargbo RB.. (2023) PROTAC Targeted Degradation of IRAK-4 as Potential Treatment in Cancer., 14 (5): [PMID:37197458] [10.1021/acsmedchemlett.3c00112] |
Source
Source(1):