| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA574378
Max Phase: Preclinical
Molecular Formula: C16H19N3O6S2
Molecular Weight: 413.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)Nc1ccc(C(C(=O)NO)c2ccc(NS(C)(=O)=O)cc2)cc1
Standard InChI: InChI=1S/C16H19N3O6S2/c1-26(22,23)18-13-7-3-11(4-8-13)15(16(20)17-21)12-5-9-14(10-6-12)19-27(2,24)25/h3-10,15,18-19,21H,1-2H3,(H,17,20)
Standard InChI Key: NDCGISZPOIMWEF-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: 413.48 | Molecular Weight (Monoisotopic): 413.0715 | AlogP: 1.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 141.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.72 | CX Basic pKa: | CX LogP: -0.78 | CX LogD: -0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -0.75 |
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):