| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA214533
Max Phase: Preclinical
Molecular Formula: C20H17N3O3S
Molecular Weight: 379.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cccc(CSc2nc(O)cc(-c3ccccc3)n2)c1)NO
Standard InChI: InChI=1S/C20H17N3O3S/c24-18(23-26)10-9-14-5-4-6-15(11-14)13-27-20-21-17(12-19(25)22-20)16-7-2-1-3-8-16/h1-12,26H,13H2,(H,23,24)(H,21,22,25)/b10-9+
Standard InChI Key: NLXSQFUTGUCCGY-MDZDMXLPSA-N
Associated Targets(Human)
U-937 7138 Activities
Associated Targets(non-human)
Histone deacetylase HD2 351 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Histone deacetylase HD1B 86 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Histone deacetylase 1 93 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 |
|---|
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: 379.44 | Molecular Weight (Monoisotopic): 379.0991 | AlogP: 3.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.55 | CX Basic pKa: 2.02 | CX LogP: 4.65 | CX LogD: 4.65 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.20 | Np Likeness Score: -1.09 |
References
| 1. Mai A, Massa S, Rotili D, Simeoni S, Ragno R, Botta G, Nebbioso A, Miceli M, Altucci L, Brosch G.. (2006) Synthesis and biological properties of novel, uracil-containing histone deacetylase inhibitors., 49 (20): [PMID:17004718] [10.1021/jm0605536] |
Source
Source(1):