| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275178
Max Phase: Preclinical
Molecular Formula: C25H24N2O6
Molecular Weight: 448.48
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H]1CCC[C@H]1C(=O)N1CCc2c(O)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C25H24N2O6/c28-21-10-4-7-14-15(21)11-12-26(22(29)18-8-3-9-19(18)25(32)33)20(14)13-27-23(30)16-5-1-2-6-17(16)24(27)31/h1-2,4-7,10,18-20,28H,3,8-9,11-13H2,(H,32,33)/t18-,19+,20-/m1/s1
Standard InChI Key: BGKNODSVVKCLBP-HSALFYBXSA-N
Associated Targets(Human)
Kelch-like ECH-associated protein 1 1736 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 |
|---|
Properties
| Molecular Weight: 448.48 | Molecular Weight (Monoisotopic): 448.1634 | AlogP: 2.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.22 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.72 | CX Basic pKa: | CX LogP: 2.57 | CX LogD: -0.73 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.70 | Np Likeness Score: -0.09 |
References
| 1. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799] |
Source
Source(1):