| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dolasetron
ID: ALA5308482
Chembl Id: CHEMBL5308482
Max Phase: Preclinical
Molecular Formula: C19H20N2O3
Molecular Weight: 324.38
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14?
Standard InChI Key: UKTAZPQNNNJVKR-AKJUYKBHSA-N
Alternative Forms
Associated Targets(Human)
HDAC6 Tclin 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 |
|---|
Calculated Properties
| Molecular Weight: 324.38 | Molecular Weight (Monoisotopic): 324.1474 | AlogP: 2.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.18 | CX Basic pKa: 5.68 | CX LogP: 2.33 | CX LogD: 2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: 0.43 |
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):