| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269131
Max Phase: Preclinical
Molecular Formula: C21H15F4NO2
Molecular Weight: 389.35
Associated Items:
Representations
Canonical SMILES: O=C(NO)C(c1cccc(-c2ccc(C(F)(F)F)cc2)c1)c1ccccc1F
Standard InChI: InChI=1S/C21H15F4NO2/c22-18-7-2-1-6-17(18)19(20(27)26-28)15-5-3-4-14(12-15)13-8-10-16(11-9-13)21(23,24)25/h1-12,19,28H,(H,26,27)
Standard InChI Key: OCFQCWKQTHPOBR-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 4 2328 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: 389.35 | Molecular Weight (Monoisotopic): 389.1039 | AlogP: 5.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.78 | CX Basic pKa: | CX LogP: 5.15 | CX LogD: 5.13 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: -0.90 |
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):