| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4563540
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(OCCCn2cc(CCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1
Standard InChI: InChI=1S/C39H43N9O8/c1-2-3-20-46(23-25-8-10-26(11-9-25)35(50)44-55)39(54)41-27-12-14-29(15-13-27)56-22-5-21-47-24-28(43-45-47)18-19-40-31-7-4-6-30-34(31)38(53)48(37(30)52)32-16-17-33(49)42-36(32)51/h4,6-15,24,32,40,55H,2-3,5,16-23H2,1H3,(H,41,54)(H,44,50)(H,42,49,51)
Standard InChI Key: OFJLYSWADWFONC-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: 3.76 | #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: 2.08 | CX LogP: 3.18 | CX LogD: 3.17 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.05 | Np Likeness Score: -1.37 |
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):