| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4537976
Max Phase: Preclinical
Molecular Formula: C41H47N9O8
Molecular Weight: 793.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCn2cc(CCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1
Standard InChI: InChI=1S/C41H47N9O8/c1-2-3-22-48(25-27-11-13-28(14-12-27)37(52)46-57)41(56)43-29-15-17-31(18-16-29)58-24-5-4-23-49-26-30(45-47-49)8-7-21-42-33-10-6-9-32-36(33)40(55)50(39(32)54)34-19-20-35(51)44-38(34)53/h6,9-18,26,34,42,57H,2-5,7-8,19-25H2,1H3,(H,43,56)(H,46,52)(H,44,51,53)
Standard InChI Key: BZYXYQCMBVHDMK-UHFFFAOYSA-N
Associated Targets(Human)
Cereblon/Histone deacetylase 6 114 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: 793.88 | Molecular Weight (Monoisotopic): 793.3548 | AlogP: 4.54 | #Rotatable Bonds: 19 |
| Polar Surface Area: 217.19 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.05 | CX Basic pKa: 2.37 | CX LogP: 3.99 | CX LogD: 3.98 |
| Aromatic Rings: 4 | Heavy Atoms: 58 | QED Weighted: 0.04 | Np Likeness Score: -1.31 |
References
| 1. Wu H, Yang K, Zhang Z, Leisten ED, Li Z, Xie H, Liu J, Smith KA, Novakova Z, Barinka C, Tang W.. (2019) Development of Multifunctional Histone Deacetylase 6 Degraders with Potent Antimyeloma Activity., 62 (15): [PMID:31271281] [10.1021/acs.jmedchem.9b00516] |
Source
Source(1):