| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647949
Max Phase: Preclinical
Molecular Formula: C22H25N3O4
Molecular Weight: 395.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCNC(=O)NC(=O)/C(=C/c1ccccc1)c1ccccc1)NO
Standard InChI: InChI=1S/C22H25N3O4/c26-20(25-29)14-8-3-9-15-23-22(28)24-21(27)19(18-12-6-2-7-13-18)16-17-10-4-1-5-11-17/h1-2,4-7,10-13,16,29H,3,8-9,14-15H2,(H,25,26)(H2,23,24,27,28)/b19-16+
Standard InChI Key: YBCCWUFALLZBCH-KNTRCKAVSA-N
Associated Targets(non-human)
Hdac1 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: 395.46 | Molecular Weight (Monoisotopic): 395.1845 | AlogP: 3.12 | #Rotatable Bonds: 9 |
| Polar Surface Area: 107.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.91 | CX Basic pKa: | CX LogP: 2.96 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.17 | Np Likeness Score: -0.51 |
References
| 1. (2013) Histone deacetylase inhibitors, |
Source
Source(1):