| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281247
Max Phase: Preclinical
Molecular Formula: C45H49F2N11O6
Molecular Weight: 877.95
Associated Items:
Representations
Canonical SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCC(N6Cc7cc(NC(=O)c8cnn9cccnc89)c(N8CCN(CC(F)F)CC8)cc7C6=O)CC5)CC4)cc3C2=O)C(=O)N1
Standard InChI: InChI=1S/C45H49F2N11O6/c46-38(47)26-53-16-18-55(19-17-53)37-22-32-28(20-35(37)50-41(60)34-23-49-57-11-1-10-48-40(34)57)25-56(43(32)62)29-8-12-52(13-9-29)24-27-6-14-54(15-7-27)30-2-3-31-33(21-30)45(64)58(44(31)63)36-4-5-39(59)51-42(36)61/h1-3,10-11,20-23,27,29,36,38H,4-9,12-19,24-26H2,(H,50,60)(H,51,59,61)
Standard InChI Key: APLLBDWAPIUVTB-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: 877.95 | Molecular Weight (Monoisotopic): 877.3835 | AlogP: 3.11 | #Rotatable Bonds: 10 |
| Polar Surface Area: 176.11 | Molecular Species: BASE | HBA: 13 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 9.54 | CX LogP: 1.66 | CX LogD: -0.46 |
| Aromatic Rings: 4 | Heavy Atoms: 64 | QED Weighted: 0.22 | Np Likeness Score: -1.39 |
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):