| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4277593
Max Phase: Preclinical
Molecular Formula: C28H35N5O4S
Molecular Weight: 537.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)n2)c1
Standard InChI: InChI=1S/C28H35N5O4S/c1-28(2,3)37-27(36)30-20-12-10-11-19(17-20)23-18-38-26(32-23)33-25(35)16-7-5-4-6-15-24(34)31-22-14-9-8-13-21(22)29/h8-14,17-18H,4-7,15-16,29H2,1-3H3,(H,30,36)(H,31,34)(H,32,33,35)
Standard InChI Key: SSGXGSMTAIQPMA-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: 537.69 | Molecular Weight (Monoisotopic): 537.2410 | AlogP: 6.66 | #Rotatable Bonds: 11 |
| 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: 5.71 | CX LogD: 5.61 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.16 | Np Likeness Score: -1.43 |
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):