| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3644952
Max Phase: Preclinical
Molecular Formula: C29H27N3O4S
Molecular Weight: 513.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2cccs2)cc1OC
Standard InChI: InChI=1S/C29H27N3O4S/c1-35-25-14-11-20(17-26(25)36-2)16-22(27-8-5-15-37-27)29(34)31-18-19-9-12-21(13-10-19)28(33)32-24-7-4-3-6-23(24)30/h3-17H,18,30H2,1-2H3,(H,31,34)(H,32,33)/b22-16+
Standard InChI Key: HIRQUAWHKRZMFX-CJLVFECKSA-N
Associated Targets(non-human)
Histone deacetylase 1 93 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: 513.62 | Molecular Weight (Monoisotopic): 513.1722 | AlogP: 5.46 | #Rotatable Bonds: 9 |
| Polar Surface Area: 102.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.27 | CX LogP: 4.81 | CX LogD: 4.81 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.20 | Np Likeness Score: -1.07 |
References
| 1. (2013) Histone deacetylase inhibitors, |
Source
Source(1):