| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA218348
Max Phase: Preclinical
Molecular Formula: C21H19N3O3S
Molecular Weight: 393.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cccc(CSc2nc(O)cc(Cc3ccccc3)n2)c1)NO
Standard InChI: InChI=1S/C21H19N3O3S/c25-19(24-27)10-9-16-7-4-8-17(11-16)14-28-21-22-18(13-20(26)23-21)12-15-5-2-1-3-6-15/h1-11,13,27H,12,14H2,(H,24,25)(H,22,23,26)/b10-9+
Standard InChI Key: BMMFOHWVLAPQSW-MDZDMXLPSA-N
Associated Targets(Human)
U-937 7138 Activities
Associated Targets(non-human)
Histone deacetylase HD2 351 Activities
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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
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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: 393.47 | Molecular Weight (Monoisotopic): 393.1147 | AlogP: 3.58 | #Rotatable Bonds: 7 |
| 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: 1.09 | CX LogP: 4.59 | CX LogD: 4.58 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.19 | Np Likeness Score: -0.93 |
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):