| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4530949
Max Phase: Preclinical
Molecular Formula: C39H43N9O8
Molecular Weight: 765.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1
Standard InChI: InChI=1S/C39H43N9O8/c1-2-3-19-46(23-25-9-11-26(12-10-25)35(50)44-55)39(54)41-27-13-15-29(16-14-27)56-21-5-4-20-47-24-28(43-45-47)22-40-31-8-6-7-30-34(31)38(53)48(37(30)52)32-17-18-33(49)42-36(32)51/h6-16,24,32,40,55H,2-5,17-23H2,1H3,(H,41,54)(H,44,50)(H,42,49,51)
Standard InChI Key: WTEQNAJWLZRTQJ-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: 765.83 | Molecular Weight (Monoisotopic): 765.3235 | AlogP: 4.10 | #Rotatable Bonds: 17 |
| 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: 0.59 | CX LogP: 3.46 | CX LogD: 3.45 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.04 | Np Likeness Score: -1.35 |
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):