| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4176291
Max Phase: Preclinical
Molecular Formula: C24H21N3O5
Molecular Weight: 431.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NO)c1ccc(CN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
Standard InChI: InChI=1S/C24H21N3O5/c28-22(25-31)16-6-4-15(5-7-16)14-27-23(29)18-3-1-2-17-20(26-10-12-32-13-11-26)9-8-19(21(17)18)24(27)30/h1-9,31H,10-14H2,(H,25,28)
Standard InChI Key: AHBZRNHYXZOOBT-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 1/2/3 160 Activities
Histone deacetylase 3 3654 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 6 20808 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
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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 |
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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: 431.45 | Molecular Weight (Monoisotopic): 431.1481 | AlogP: 2.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.05 | CX Basic pKa: | CX LogP: 2.37 | CX LogD: 2.36 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.15 |
References
| 1. Zhang Y, Yan J, Yao TP.. (2017) Discovery of a fluorescent probe with HDAC6 selective inhibition., 141 [PMID:29102179] [10.1016/j.ejmech.2017.10.022] |
Source
Source(1):