| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290896
Max Phase: Preclinical
Molecular Formula: C42H46N10O5
Molecular Weight: 770.89
Associated Items:
Representations
Canonical SMILES: O=C1CCC(N2Cc3ccc(N4CCC(CN5CCC(n6cc7cc(NC(=O)c8cnn9cccnc89)c(OCC8CC8)cc7n6)CC5)CC4)cc3C2=O)C(=O)N1
Standard InChI: InChI=1S/C42H46N10O5/c53-38-7-6-36(41(55)46-38)50-23-28-4-5-31(19-32(28)42(50)56)49-16-8-26(9-17-49)22-48-14-10-30(11-15-48)52-24-29-18-35(37(20-34(29)47-52)57-25-27-2-3-27)45-40(54)33-21-44-51-13-1-12-43-39(33)51/h1,4-5,12-13,18-21,24,26-27,30,36H,2-3,6-11,14-17,22-23,25H2,(H,45,54)(H,46,53,55)
Standard InChI Key: MIYWDUQSBLKKPK-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: 770.89 | Molecular Weight (Monoisotopic): 770.3653 | AlogP: 4.43 | #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: 2.55 | CX LogD: -0.07 |
| Aromatic Rings: 5 | Heavy Atoms: 57 | QED Weighted: 0.19 | Np Likeness Score: -1.27 |
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):