| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3687963
Max Phase: Preclinical
Molecular Formula: C14H12N2OS
Molecular Weight: 256.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(C2NN=C(c3ccccc3)S2)cc1
Standard InChI: InChI=1S/C14H12N2OS/c17-12-8-6-11(7-9-12)14-16-15-13(18-14)10-4-2-1-3-5-10/h1-9,14,16-17H
Standard InChI Key: UAYJSAALHQXXRV-UHFFFAOYSA-N
Associated Targets(Human)
MBD2 Tchem Methyl-CpG-binding domain protein 2 (8 Activities)
MECP2 Tchem Methyl-CpG-binding protein 2 (12 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: 256.33 | Molecular Weight (Monoisotopic): 256.0670 | AlogP: 3.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: 2.44 | CX LogP: 3.66 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -0.22 |
References
| 1. (2015) Agents for reversing epigenetic silencing of genes, |
Source
Source(1):