| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4517753
Max Phase: Preclinical
Molecular Formula: C37H39N9O8
Molecular Weight: 737.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1
Standard InChI: InChI=1S/C37H39N9O8/c1-2-3-17-44(21-23-7-9-24(10-8-23)33(48)42-53)37(52)39-25-11-13-27(14-12-25)54-19-18-45-22-26(41-43-45)20-38-29-6-4-5-28-32(29)36(51)46(35(28)50)30-15-16-31(47)40-34(30)49/h4-14,22,30,38,53H,2-3,15-21H2,1H3,(H,39,52)(H,42,48)(H,40,47,49)
Standard InChI Key: YVMSHPWOPPUCHZ-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: 737.77 | Molecular Weight (Monoisotopic): 737.2922 | AlogP: 3.32 | #Rotatable Bonds: 15 |
| 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: 0.46 | CX LogP: 2.88 | CX LogD: 2.87 |
| Aromatic Rings: 4 | Heavy Atoms: 54 | QED Weighted: 0.07 | Np Likeness Score: -1.39 |
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):