| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285058
Max Phase: Preclinical
Molecular Formula: C15H9Br2NO3
Molecular Weight: 411.05
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ccc(Br)cc2/C1=C/c1cc(O)c(O)c(Br)c1
Standard InChI: InChI=1S/C15H9Br2NO3/c16-8-1-2-12-9(6-8)10(15(21)18-12)3-7-4-11(17)14(20)13(19)5-7/h1-6,19-20H,(H,18,21)/b10-3-
Standard InChI Key: GPKLWRHHVIBYEO-KMKOMSMNSA-N
Associated Targets(Human)
Huntingtin 19182 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: 411.05 | Molecular Weight (Monoisotopic): 408.8949 | AlogP: 4.12 | #Rotatable Bonds: 1 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.61 | CX Basic pKa: | CX LogP: 4.20 | CX LogD: 3.99 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: 0.07 |
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):