| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4435691
Max Phase: Preclinical
Molecular Formula: C17H20N2O2
Molecular Weight: 284.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCNNC(=O)c1ccc(OCc2ccccc2)cc1
Standard InChI: InChI=1S/C17H20N2O2/c1-2-12-18-19-17(20)15-8-10-16(11-9-15)21-13-14-6-4-3-5-7-14/h3-11,18H,2,12-13H2,1H3,(H,19,20)
Standard InChI Key: BQGAVSCJXIZWNC-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 735 Activities
Histone deacetylase 2 3971 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone deacetylase 1 10854 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone deacetylase 6 20808 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 284.36 | Molecular Weight (Monoisotopic): 284.1525 | AlogP: 2.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.87 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.61 | Np Likeness Score: -1.06 |
References
| 1. Li X, Jiang Y, Peterson YK, Xu T, Himes RA, Luo X, Yin G, Inks ES, Dolloff N, Halene S, Chan SSL, Chou CJ.. (2020) Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity., 63 (10): [PMID:32321249] [10.1021/acs.jmedchem.0c00442] |
Source
Source(1):