| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4639708
Max Phase: Preclinical
Molecular Formula: C41H42N8O8
Molecular Weight: 774.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CCOCCOCCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
Standard InChI: InChI=1S/C41H42N8O8/c42-37-35-36(26-6-8-29(9-7-26)57-28-4-2-1-3-5-28)46-49(38(35)44-25-43-37)27-14-16-47(17-15-27)18-19-54-20-21-55-22-23-56-30-10-11-31-32(24-30)41(53)48(40(31)52)33-12-13-34(50)45-39(33)51/h1-11,24-25,27,33H,12-23H2,(H2,42,43,44)(H,45,50,51)
Standard InChI Key: KCRCMDOSXFUJPF-UHFFFAOYSA-N
Associated Targets(Human)
Protein cereblon/Tyrosine-protein kinase BTK 75 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 774.84 | Molecular Weight (Monoisotopic): 774.3126 | AlogP: 4.02 | #Rotatable Bonds: 15 |
| Polar Surface Area: 193.33 | Molecular Species: BASE | HBA: 14 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 8.93 | CX LogP: 2.78 | CX LogD: 1.24 |
| Aromatic Rings: 5 | Heavy Atoms: 57 | QED Weighted: 0.11 | Np Likeness Score: -0.83 |
References
| 1. Jaime-Figueroa S, Buhimschi AD, Toure M, Hines J, Crews CM.. (2020) Design, synthesis and biological evaluation of Proteolysis Targeting Chimeras (PROTACs) as a BTK degraders with improved pharmacokinetic properties., 30 (3): [PMID:31879210] [10.1016/j.bmcl.2019.126877] |
Source
Source(1):