| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3687965
Max Phase: Preclinical
Molecular Formula: C17H13F3N2OS
Molecular Weight: 350.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC1(C(F)(F)F)CC(c2ccccc2)=NN1C(=S)c1ccccc1
Standard InChI: InChI=1S/C17H13F3N2OS/c18-17(19,20)16(23)11-14(12-7-3-1-4-8-12)21-22(16)15(24)13-9-5-2-6-10-13/h1-10,23H,11H2
Standard InChI Key: RIANETHNVIQQBE-UHFFFAOYSA-N
Associated Targets(Human)
MECP2 Tchem Methyl-CpG-binding protein 2 (12 Activities)
MBD2 Tchem Methyl-CpG-binding domain protein 2 (8 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 |
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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: 350.37 | Molecular Weight (Monoisotopic): 350.0701 | AlogP: 3.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.83 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.11 | CX Basic pKa: 0.68 | CX LogP: 4.69 | CX LogD: 4.68 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -1.04 |
References
| 1. (2015) Agents for reversing epigenetic silencing of genes, |
Source
Source(1):