| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5308486
Max Phase: Preclinical
Molecular Formula: C27H34N2O7
Molecular Weight: 498.58
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O
Standard InChI: InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21+,22?/m0/s1
Standard InChI Key: UWWDHYUMIORJTA-NUEVNEFVSA-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: 498.58 | Molecular Weight (Monoisotopic): 498.2366 | AlogP: 2.58 | #Rotatable Bonds: 11 |
| Polar Surface Area: 114.40 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.46 | CX Basic pKa: 5.20 | CX LogP: 1.50 | CX LogD: -0.08 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.45 | Np Likeness Score: -0.15 |
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):