| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5195471
Max Phase: Preclinical
Molecular Formula: C21H19FN4O
Molecular Weight: 362.41
Associated Items:
Representations
Canonical SMILES: Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
Standard InChI: InChI=1S/C21H19FN4O/c22-18-9-10-20(19(23)13-18)25-21(27)11-8-17-14-24-26(15-17)12-4-7-16-5-2-1-3-6-16/h1-11,13-15H,12,23H2,(H,25,27)
Standard InChI Key: BLVQHYHDYFTPDV-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 |
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Histone deacetylase 1 10854 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Histone deacetylase 3 3654 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Properties
| Molecular Weight: 362.41 | Molecular Weight (Monoisotopic): 362.1543 | AlogP: 3.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.46 | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -1.36 |
References
| 1. Moreno-Yruela C, Olsen CA.. (2022) Determination of Slow-Binding HDAC Inhibitor Potency and Subclass Selectivity., 13 (5.0): [PMID:35586419] [10.1021/acsmedchemlett.1c00702] |
Source
Source(1):