| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290298
Max Phase: Preclinical
Molecular Formula: C41H41N9O8
Molecular Weight: 787.83
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(CCOCCOCC(=O)Nc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
Standard InChI: InChI=1S/C41H41N9O8/c42-37-35-36(25-8-11-29(12-9-25)58-28-6-2-1-3-7-28)47-50(38(35)44-24-43-37)27-5-4-16-48(22-27)17-18-56-19-20-57-23-34(52)45-26-10-13-30-31(21-26)41(55)49(40(30)54)32-14-15-33(51)46-39(32)53/h1-3,6-13,21,24,27,32H,4-5,14-20,22-23H2,(H,45,52)(H2,42,43,44)(H,46,51,53)/t27-,32?/m1/s1
Standard InChI Key: RQAAECMGEWBBAU-XIDOUCRZSA-N
Associated Targets(Human)
VHL/Tyrosine-protein kinase BTK 11 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: 787.83 | Molecular Weight (Monoisotopic): 787.3078 | AlogP: 3.58 | #Rotatable Bonds: 14 |
| Polar Surface Area: 213.20 | Molecular Species: BASE | HBA: 14 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.52 | CX Basic pKa: 8.63 | CX LogP: 2.51 | CX LogD: 1.26 |
| Aromatic Rings: 5 | Heavy Atoms: 58 | QED Weighted: 0.11 | Np Likeness Score: -1.09 |
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):