| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SEPANTRONIUM
ID: ALA2110734
Max Phase: Phase
Molecular Formula: C20H19N4O3+
Molecular Weight: 363.40
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): Sepantronium cation | Sepantronium ion
Synonyms from Alternative Forms(2):
Canonical SMILES: COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1
Standard InChI Key: OTSOOHRUMBRSHZ-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 6 20808 Activities
Associated Targets(non-human)
Pup--protein ligase 18 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Pup--protein ligase 8 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: Yes | 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: 363.40 | Molecular Weight (Monoisotopic): 363.1452 | AlogP: 1.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.58 | CX LogP: -3.72 | CX LogD: -3.72 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -0.55 |
References
| 1. PubChem BioAssay data set, |
| 2. 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] |
| 3. Li C, Liu S, Dong B, Li C, Jian L, He J, Zeng J, Zhou Q, Jia D, Luo Y, Sun Q.. (2022) Discovery and Mechanistic Study of Mycobacterium tuberculosis PafA Inhibitors., 65 (16.0): [PMID:35926511] [10.1021/acs.jmedchem.2c00289] |
Source
Source(3):