| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4292714
Max Phase: Preclinical
Molecular Formula: C21H27N3O3
Molecular Weight: 369.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)NOCc1ccccc1
Standard InChI: InChI=1S/C21H27N3O3/c22-18-12-8-9-13-19(18)23-20(25)14-6-1-2-7-15-21(26)24-27-16-17-10-4-3-5-11-17/h3-5,8-13H,1-2,6-7,14-16,22H2,(H,23,25)(H,24,26)
Standard InChI Key: NUNBOGCRDXXYGD-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: 369.46 | Molecular Weight (Monoisotopic): 369.2052 | AlogP: 3.80 | #Rotatable Bonds: 11 |
| Polar Surface Area: 93.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.32 | CX Basic pKa: 3.45 | CX LogP: 3.28 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: -0.74 |
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):