| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DMeOB
ID: ALA5308487
Chembl Id: CHEMBL5308487
Max Phase: Preclinical
Molecular Formula: C16H16N2O2
Molecular Weight: 268.32
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cccc(/C=N/C=N/c2cccc(OC)c2)c1
Standard InChI: InChI=1S/C16H16N2O2/c1-19-15-7-3-5-13(9-15)11-17-12-18-14-6-4-8-16(10-14)20-2/h3-12H,1-2H3/b17-11+,18-12+
Standard InChI Key: CWHVUMNEZIBZFC-JYFOCSDGSA-N
Alternative Forms
Associated Targets(Human)
HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
Molecule Features
| Natural Product: No | 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: 268.32 | Molecular Weight (Monoisotopic): 268.1212 | AlogP: 3.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.18 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.37 | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -0.65 |
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):