| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279427
Max Phase: Preclinical
Molecular Formula: C40H42F2N10O5
Molecular Weight: 780.84
Associated Items:
Representations
Canonical SMILES: O=C1CCC(N2Cc3cc(N4CCC(CN5CCC(n6cc7cc(NC(=O)c8cnn9cccnc89)c(OCC(F)F)cc7n6)CC5)CC4)ccc3C2=O)C(=O)N1
Standard InChI: InChI=1S/C40H42F2N10O5/c41-35(42)23-57-34-18-31-26(17-32(34)45-38(54)30-19-44-51-11-1-10-43-37(30)51)22-52(47-31)27-8-12-48(13-9-27)20-24-6-14-49(15-7-24)28-2-3-29-25(16-28)21-50(40(29)56)33-4-5-36(53)46-39(33)55/h1-3,10-11,16-19,22,24,27,33,35H,4-9,12-15,20-21,23H2,(H,45,54)(H,46,53,55)
Standard InChI Key: QQZHWEJKXCPFPQ-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: 780.84 | Molecular Weight (Monoisotopic): 780.3308 | AlogP: 4.29 | #Rotatable Bonds: 10 |
| Polar Surface Area: 159.30 | Molecular Species: BASE | HBA: 12 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.61 | CX Basic pKa: 10.27 | CX LogP: 2.24 | CX LogD: -0.38 |
| Aromatic Rings: 5 | Heavy Atoms: 57 | QED Weighted: 0.20 | Np Likeness Score: -1.36 |
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):