| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4288911
Max Phase: Preclinical
Molecular Formula: C26H31N5O4S
Molecular Weight: 509.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)n2)c1
Standard InChI: InChI=1S/C26H31N5O4S/c1-2-35-26(34)28-19-11-9-10-18(16-19)22-17-36-25(30-22)31-24(33)15-6-4-3-5-14-23(32)29-21-13-8-7-12-20(21)27/h7-13,16-17H,2-6,14-15,27H2,1H3,(H,28,34)(H,29,32)(H,30,31,33)
Standard InChI Key: JADLTHLIKQJHTH-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: 509.63 | Molecular Weight (Monoisotopic): 509.2097 | AlogP: 5.88 | #Rotatable Bonds: 12 |
| Polar Surface Area: 135.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.96 | CX Basic pKa: 3.45 | CX LogP: 5.01 | CX LogD: 4.91 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.18 | Np Likeness Score: -1.48 |
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):