| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2062162
Max Phase: Preclinical
Molecular Formula: C22H28Cl2N2
Molecular Weight: 391.39
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): AY-9944
Synonyms from Alternative Forms(1):
Canonical SMILES: Clc1ccccc1CNC[C@H]1CC[C@H](CNCc2ccccc2Cl)CC1
Standard InChI: InChI=1S/C22H28Cl2N2/c23-21-7-3-1-5-19(21)15-25-13-17-9-11-18(12-10-17)14-26-16-20-6-2-4-8-22(20)24/h1-8,17-18,25-26H,9-16H2/t17-,18-
Standard InChI Key: RZRPZWGIOOZIBE-IYARVYRRSA-N
Associated Targets(Human)
Histone deacetylase 6 20808 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 391.39 | Molecular Weight (Monoisotopic): 390.1630 | AlogP: 5.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 24.06 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.38 | CX LogP: 5.83 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -0.69 |
References
| 1. Pelletier DJ, Gehlhaar D, Tilloy-Ellul A, Johnson TO, Greene N.. (2007) Evaluation of a published in silico model and construction of a novel Bayesian model for predicting phospholipidosis inducing potential., 47 (1): [PMID:17428028] [10.1021/ci6004542] |
| 2. Lowe R, Glen RC, Mitchell JB.. (2010) Predicting phospholipidosis using machine learning., 7 (5): [PMID:20799726] [10.1021/mp100103e] |
| 3. Kruhlak NL, Choi SS, Contrera JF, Weaver JL, Willard JM, Hastings KL, Sancilio LF.. (2008) Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models., 18 (2): [PMID:20020916] [10.1080/15376510701857262] |
| 4. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
| 5. 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(3):