| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2063397
Max Phase: Preclinical
Molecular Formula: C28H38N4O4
Molecular Weight: 494.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
Standard InChI: InChI=1S/C28H38N4O4/c1-5-9-23-27(35)32-24(15-20-12-8-11-19-10-6-7-13-22(19)20)28(36)30-21(14-17(2)3)16-25(33)29-18(4)26(34)31-23/h6-8,10-13,17-18,21,23-24H,5,9,14-16H2,1-4H3,(H,29,33)(H,30,36)(H,31,34)(H,32,35)/t18-,21-,23-,24-/m0/s1
Standard InChI Key: UOYLXLCZAICRDQ-OPEMAFOOSA-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: 494.64 | Molecular Weight (Monoisotopic): 494.2893 | AlogP: 2.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.09 | CX Basic pKa: | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.49 | Np Likeness Score: 0.90 |
References
| 1. Vickers CJ, Olsen CA, Leman LJ, Ghadiri MR.. (2012) Discovery of HDAC Inhibitors That Lack an Active Site Zn(2+)-Binding Functional Group., 3 (6): [PMID:24900500] [10.1021/ml300081u] |
Source
Source(1):