| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3687969
Max Phase: Preclinical
Molecular Formula: C16H15N3OS
Molecular Weight: 297.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(Nc2nc(-c3ccccn3)cs2)cc1
Standard InChI: InChI=1S/C16H15N3OS/c1-2-20-13-8-6-12(7-9-13)18-16-19-15(11-21-16)14-5-3-4-10-17-14/h3-11H,2H2,1H3,(H,18,19)
Standard InChI Key: GPCRTKWGISPUOU-UHFFFAOYSA-N
Associated Targets(Human)
MECP2 Tchem Methyl-CpG-binding protein 2 (12 Activities)
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: 297.38 | Molecular Weight (Monoisotopic): 297.0936 | AlogP: 4.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.20 | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: -2.05 |
References
| 1. (2015) Agents for reversing epigenetic silencing of genes, |
Source
Source(1):