| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA216118
Max Phase: Preclinical
Molecular Formula: C16H19N3O3S
Molecular Weight: 333.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCSc1nc(O)cc(CCc2ccccc2)n1)NO
Standard InChI: InChI=1S/C16H19N3O3S/c20-14(19-22)7-4-10-23-16-17-13(11-15(21)18-16)9-8-12-5-2-1-3-6-12/h1-3,5-6,11,22H,4,7-10H2,(H,19,20)(H,17,18,21)
Standard InChI Key: XEAPOFNXOHZEMR-UHFFFAOYSA-N
Associated Targets(non-human)
Histone deacetylase HD2 351 Activities
Histone deacetylase HD1B 86 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 |
|---|
Properties
| Molecular Weight: 333.41 | Molecular Weight (Monoisotopic): 333.1147 | AlogP: 2.35 | #Rotatable Bonds: 8 |
| 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: 8.91 | CX Basic pKa: 1.67 | CX LogP: 3.15 | CX LogD: 3.13 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.23 | Np Likeness Score: -1.18 |
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):