| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MONENSIN SODIUM
ID: ALA5308493
Chembl Id: CHEMBL5308493
Max Phase: Preclinical
Molecular Formula: C36H62O11
Molecular Weight: 670.88
Associated Items:
Names and Identifiers
Canonical SMILES: CC[C@@]1(C2O[C@@H](C3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CCC3(C[C@H](O)[C@@H](C)[C@@H]([C@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1
Standard InChI: InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23+,24-,25-,26+,27+,28?,29+,30-,31?,33-,34-,35?,36-/m0/s1
Standard InChI Key: GAOZTHIDHYLHMS-ISRMXOCXSA-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: 670.88 | Molecular Weight (Monoisotopic): 670.4292 | AlogP: 4.27 | #Rotatable Bonds: 10 |
| Polar Surface Area: 153.37 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.24 | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 1.81 |
| Aromatic Rings: 0 | Heavy Atoms: 47 | QED Weighted: 0.26 | Np Likeness Score: 2.41 |
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):