| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4282365
Max Phase: Preclinical
Molecular Formula: C23H20FN3O2
Molecular Weight: 389.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)C2(c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C23H20FN3O2/c24-17-8-11-20(19(25)14-17)27-21(28)15-6-9-18(10-7-15)26-22(29)23(12-13-23)16-4-2-1-3-5-16/h1-11,14H,12-13,25H2,(H,26,29)(H,27,28)
Standard InChI Key: SGNVQIGYVYFLHY-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 735 Activities
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: 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: 389.43 | Molecular Weight (Monoisotopic): 389.1540 | AlogP: 4.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.06 | CX Basic pKa: 2.19 | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.42 |
References
| 1. Adhikari N, Amin SA, Trivedi P, Jha T, Ghosh B.. (2018) HDAC3 is a potential validated target for cancer: An overview on the benzamide-based selective HDAC3 inhibitors through comparative SAR/QSAR/QAAR approaches., 157 [PMID:30179749] [10.1016/j.ejmech.2018.08.081] |
Source
Source(1):