| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4553607
Max Phase: Preclinical
Molecular Formula: C40H45N9O8
Molecular Weight: 779.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCn2cc(CCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1
Standard InChI: InChI=1S/C40H45N9O8/c1-2-3-20-47(24-26-7-9-27(10-8-26)36(51)45-56)40(55)42-28-11-14-31(15-12-28)57-22-5-21-48-25-30(44-46-48)6-4-19-41-29-13-16-32-33(23-29)39(54)49(38(32)53)34-17-18-35(50)43-37(34)52/h7-16,23,25,34,41,56H,2-6,17-22,24H2,1H3,(H,42,55)(H,45,51)(H,43,50,52)
Standard InChI Key: DEDYBDJSAMKOLG-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: 779.85 | Molecular Weight (Monoisotopic): 779.3391 | AlogP: 4.15 | #Rotatable Bonds: 18 |
| 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: 3.23 | CX LogP: 2.82 | CX LogD: 2.81 |
| Aromatic Rings: 4 | Heavy Atoms: 57 | QED Weighted: 0.04 | Np Likeness Score: -1.34 |
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):