| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA516805
Max Phase: Preclinical
Molecular Formula: C19H18N2O5
Molecular Weight: 354.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1/C=C/C(=O)NO
Standard InChI: InChI=1S/C19H18N2O5/c1-21-12-13(10-15(21)4-7-19(23)20-24)2-5-16(22)14-3-6-17-18(11-14)26-9-8-25-17/h2-7,10-12,24H,8-9H2,1H3,(H,20,23)/b5-2+,7-4+
Standard InChI Key: USZQNGSQWHZMSE-XIIDOLPRSA-N
Associated Targets(non-human)
Histone deacetylase HD1B 86 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: 354.36 | Molecular Weight (Monoisotopic): 354.1216 | AlogP: 2.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.52 | CX Basic pKa: | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.37 | Np Likeness Score: -0.22 |
References
| 1. Ragno R, Simeoni S, Rotili D, Caroli A, Botta G, Brosch G, Massa S, Mai A.. (2008) Class II-selective histone deacetylase inhibitors. Part 2: alignment-independent GRIND 3-D QSAR, homology and docking studies., 43 (3): [PMID:17698257] [10.1016/j.ejmech.2007.05.004] |
Source
Source(1):