| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA214837
Max Phase: Preclinical
Molecular Formula: C23H25N3O3S
Molecular Weight: 423.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCSc1nc(O)cc(C(c2ccccc2)c2ccccc2)n1)NO
Standard InChI: InChI=1S/C23H25N3O3S/c27-20(26-29)14-8-3-9-15-30-23-24-19(16-21(28)25-23)22(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,16,22,29H,3,8-9,14-15H2,(H,26,27)(H,24,25,28)
Standard InChI Key: ZMIRRXWAPLJEMZ-UHFFFAOYSA-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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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: 423.54 | Molecular Weight (Monoisotopic): 423.1617 | AlogP: 4.52 | #Rotatable Bonds: 10 |
| 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: 1.43 | CX LogP: 5.27 | CX LogD: 5.26 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.15 | Np Likeness Score: -0.73 |
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):