| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA413733
Max Phase: Preclinical
Molecular Formula: C13H13N3O3S
Molecular Weight: 291.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCSc1nc(O)cc(-c2ccccc2)n1)NO
Standard InChI: InChI=1S/C13H13N3O3S/c17-11(16-19)6-7-20-13-14-10(8-12(18)15-13)9-4-2-1-3-5-9/h1-5,8,19H,6-7H2,(H,16,17)(H,14,15,18)
Standard InChI Key: WNPFBIDOQFZHQF-UHFFFAOYSA-N
Associated Targets(non-human)
Histone deacetylase HD2 351 Activities
Histone deacetylase HD1B 86 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: 291.33 | Molecular Weight (Monoisotopic): 291.0678 | AlogP: 1.84 | #Rotatable Bonds: 5 |
| 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: 8.90 | CX Basic pKa: 2.06 | CX LogP: 2.48 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.34 | Np Likeness Score: -1.58 |
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):