| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279128
Max Phase: Preclinical
Molecular Formula: C46H48N8O9S
Molecular Weight: 889.00
Associated Items:
Representations
Canonical SMILES: Cc1sc2c(c1C)C(c1ccccc1)=NC(CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
Standard InChI: InChI=1S/C46H48N8O9S/c1-27-28(2)64-46-39(27)41(30-8-5-4-6-9-30)49-35(42-52-51-29(3)53(42)46)26-38(56)48-31-12-14-32(15-13-31)63-25-24-62-23-22-61-21-20-60-19-18-47-34-11-7-10-33-40(34)45(59)54(44(33)58)36-16-17-37(55)50-43(36)57/h4-15,35-36,47H,16-26H2,1-3H3,(H,48,56)(H,50,55,57)
Standard InChI Key: XRTPMENFSXFDRM-UHFFFAOYSA-N
Associated Targets(Human)
von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4 105 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: 889.00 | Molecular Weight (Monoisotopic): 888.3265 | AlogP: 5.12 | #Rotatable Bonds: 19 |
| Polar Surface Area: 204.67 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 4.48 | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 5 | Heavy Atoms: 64 | QED Weighted: 0.07 | Np Likeness Score: -1.01 |
References
| 1. Wang C, Zhang Y, Wu Y, Xing D.. (2021) Developments of CRBN-based PROTACs as potential therapeutic agents., 225 [PMID:34411892] [10.1016/j.ejmech.2021.113749] |
Source
Source(1):