| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4537136
Max Phase: Preclinical
Molecular Formula: C17H14FN5O
Molecular Weight: 323.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1cc(F)ccc1NC(=O)c1cnc(Nc2ccccc2)cn1
Standard InChI: InChI=1S/C17H14FN5O/c18-11-6-7-14(13(19)8-11)23-17(24)15-9-21-16(10-20-15)22-12-4-2-1-3-5-12/h1-10H,19H2,(H,21,22)(H,23,24)
Standard InChI Key: RXFXVQNNZNLCHJ-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 3/NCoR1 102 Activities
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: 323.33 | Molecular Weight (Monoisotopic): 323.1182 | AlogP: 3.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.01 | CX LogP: 2.36 | CX LogD: 2.36 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -1.79 |
References
| 1. Amin SA, Adhikari N, Kotagiri S, Jha T, Ghosh B.. (2019) Histone deacetylase 3 inhibitors in learning and memory processes with special emphasis on benzamides., 166 [PMID:30735902] [10.1016/j.ejmech.2019.01.077] |
Source
Source(1):