| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5308499
Max Phase: Preclinical
Molecular Formula: C20H28O6
Molecular Weight: 364.44
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)[C@@]23C(CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
Standard InChI: InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11?,12-,13+,15+,16-,18+,19-,20+/m0/s1
Standard InChI Key: SDHTXBWLVGWJFT-CAYOSMHYSA-N
Associated Targets(Human)
Histone deacetylase 6 20808 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 364.44 | Molecular Weight (Monoisotopic): 364.1886 | AlogP: 0.38 | #Rotatable Bonds: 0 |
| Polar Surface Area: 107.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.51 | CX Basic pKa: | CX LogP: 0.54 | CX LogD: 0.54 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.46 | Np Likeness Score: 4.01 |
References
| 1. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148] |
Source
Source(1):