| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4290246
Max Phase: Preclinical
Molecular Formula: C22H19FN4O2
Molecular Weight: 390.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)C2(c3ccccc3)CC2)cn1
Standard InChI: InChI=1S/C22H19FN4O2/c23-15-6-8-18(17(24)12-15)27-20(28)19-9-7-16(13-25-19)26-21(29)22(10-11-22)14-4-2-1-3-5-14/h1-9,12-13H,10-11,24H2,(H,26,29)(H,27,28)
Standard InChI Key: GOXJJMRPXJZYOP-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: 390.42 | Molecular Weight (Monoisotopic): 390.1492 | AlogP: 3.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.81 | CX Basic pKa: 2.07 | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -1.66 |
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):