| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA583967
Max Phase: Preclinical
Molecular Formula: C18H17NO4
Molecular Weight: 311.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NO)C(c1ccc2c(c1)CCO2)c1ccc2c(c1)CCO2
Standard InChI: InChI=1S/C18H17NO4/c20-18(19-21)17(13-1-3-15-11(9-13)5-7-22-15)14-2-4-16-12(10-14)6-8-23-16/h1-4,9-10,17,21H,5-8H2,(H,19,20)
Standard InChI Key: WEOWFSNVPPFUOU-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 5 941 Activities
Histone deacetylase 4 2328 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Histone deacetylase 7 1047 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Histone deacetylase 6747 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: 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: 311.34 | Molecular Weight (Monoisotopic): 311.1158 | AlogP: 2.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.78 | CX Basic pKa: | CX LogP: 2.24 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -0.24 |
References
| 1. Tessier P, Smil DV, Wahhab A, Leit S, Rahil J, Li Z, Déziel R, Besterman JM.. (2009) Diphenylmethylene hydroxamic acids as selective class IIa histone deacetylase inhibitors., 19 (19): [PMID:19699639] [10.1016/j.bmcl.2009.08.010] |
Source
Source(1):