| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA520851
Max Phase: Preclinical
Molecular Formula: C18H14N2OS
Molecular Weight: 306.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc2ccccc2c1C1NN=C(c2ccccc2)S1
Standard InChI: InChI=1S/C18H14N2OS/c21-15-11-10-12-6-4-5-9-14(12)16(15)18-20-19-17(22-18)13-7-2-1-3-8-13/h1-11,18,20-21H
Standard InChI Key: QIHMPEZAXBQNBF-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: 306.39 | Molecular Weight (Monoisotopic): 306.0827 | AlogP: 4.24 | #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: 8.35 | CX Basic pKa: 2.64 | CX LogP: 4.65 | CX LogD: 4.60 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -0.21 |
References
| 1. Cheeseright TJ, Holm M, Lehmann F, Luik S, Göttert M, Melville JL, Laufer S.. (2009) Novel lead structures for p38 MAP kinase via FieldScreen virtual screening., 52 (14): [PMID:19489590] [10.1021/jm801399r] |
| 2. (2015) Agents for reversing epigenetic silencing of genes, |
Source
Source(2):