| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA217192
Max Phase: Preclinical
Molecular Formula: C18H23N3O4S
Molecular Weight: 377.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(c1ccccc1)c1cc(O)nc(SCCCCCC(=O)NO)n1
Standard InChI: InChI=1S/C18H23N3O4S/c1-25-17(13-8-4-2-5-9-13)14-12-16(23)20-18(19-14)26-11-7-3-6-10-15(22)21-24/h2,4-5,8-9,12,17,24H,3,6-7,10-11H2,1H3,(H,21,22)(H,19,20,23)
Standard InChI Key: CVUJZHFMFWXSGZ-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: 377.47 | Molecular Weight (Monoisotopic): 377.1409 | AlogP: 3.08 | #Rotatable Bonds: 10 |
| Polar Surface Area: 104.57 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 1.03 | CX LogP: 3.52 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.19 | Np Likeness Score: -0.84 |
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):