| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286107
Max Phase: Preclinical
Molecular Formula: C40H41F2N9O6
Molecular Weight: 781.82
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1cc2c(cc1NC(=O)c1cnn3cccnc13)CN(C1CCN(CC3(F)CN(c4ccc5c(c4F)CN(C4CCC(=O)NC4=O)C5=O)C3)CC1)C2=O
Standard InChI: InChI=1S/C40H41F2N9O6/c1-22(2)57-32-15-26-23(14-29(32)45-36(53)27-16-44-51-11-3-10-43-35(27)51)17-49(39(26)56)24-8-12-47(13-9-24)19-40(42)20-48(21-40)30-5-4-25-28(34(30)41)18-50(38(25)55)31-6-7-33(52)46-37(31)54/h3-5,10-11,14-16,22,24,31H,6-9,12-13,17-21H2,1-2H3,(H,45,53)(H,46,52,54)
Standard InChI Key: ZUYPYQYTRMHNGS-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: 781.82 | Molecular Weight (Monoisotopic): 781.3148 | AlogP: 3.32 | #Rotatable Bonds: 9 |
| Polar Surface Area: 161.79 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.75 | CX Basic pKa: 7.18 | CX LogP: 1.65 | CX LogD: 1.44 |
| Aromatic Rings: 4 | Heavy Atoms: 57 | QED Weighted: 0.24 | Np Likeness Score: -0.88 |
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):