| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5265753
Max Phase: Preclinical
Molecular Formula: C44H49F3N12O4
Molecular Weight: 866.95
Associated Items:
Representations
Canonical SMILES: O=C1CCC(N2Cc3c(ccc(N4CCC(CN5CCC(n6cc7cc(NC(=O)c8cnn9cccnc89)c(N8CCN(CC(F)F)CC8)cc7n6)CC5)CC4)c3F)C2=O)C(=O)N1
Standard InChI: InChI=1S/C44H49F3N12O4/c45-38(46)26-54-16-18-56(19-17-54)37-21-33-28(20-34(37)50-42(61)31-22-49-58-11-1-10-48-41(31)58)24-59(52-33)29-8-12-53(13-9-29)23-27-6-14-55(15-7-27)35-3-2-30-32(40(35)47)25-57(44(30)63)36-4-5-39(60)51-43(36)62/h1-3,10-11,20-22,24,27,29,36,38H,4-9,12-19,23,25-26H2,(H,50,61)(H,51,60,62)
Standard InChI Key: CFMKCFWCLPKHBZ-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: 866.95 | Molecular Weight (Monoisotopic): 866.3952 | AlogP: 4.17 | #Rotatable Bonds: 10 |
| Polar Surface Area: 156.55 | Molecular Species: BASE | HBA: 13 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.75 | CX Basic pKa: 10.23 | CX LogP: 2.52 | CX LogD: -0.09 |
| Aromatic Rings: 5 | Heavy Atoms: 63 | QED Weighted: 0.19 | Np Likeness Score: -1.34 |
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):