| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4464402
Max Phase: Preclinical
Molecular Formula: C38H41N9O8
Molecular Weight: 751.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1
Standard InChI: InChI=1S/C38H41N9O8/c1-2-3-18-45(22-24-8-10-25(11-9-24)34(49)43-54)38(53)40-26-12-14-28(15-13-26)55-20-5-19-46-23-27(42-44-46)21-39-30-7-4-6-29-33(30)37(52)47(36(29)51)31-16-17-32(48)41-35(31)50/h4,6-15,23,31,39,54H,2-3,5,16-22H2,1H3,(H,40,53)(H,43,49)(H,41,48,50)
Standard InChI Key: BCUINMHRBBUKKX-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: 751.80 | Molecular Weight (Monoisotopic): 751.3078 | AlogP: 3.71 | #Rotatable Bonds: 16 |
| 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: 2.94 | CX LogD: 2.93 |
| Aromatic Rings: 4 | Heavy Atoms: 55 | QED Weighted: 0.05 | 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):