ID: ALA2063045
Chembl Id: CHEMBL2063045
PubChem CID: 70682269
Max Phase: Preclinical
Molecular Formula: C10H11N3O5S
Molecular Weight: 285.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1nc(NCc2ccco2)c(CS(=O)(=O)O)c[nH]1
Standard InChI: InChI=1S/C10H11N3O5S/c14-10-12-4-7(6-19(15,16)17)9(13-10)11-5-8-2-1-3-18-8/h1-4H,5-6H2,(H,15,16,17)(H2,11,12,13,14)
Standard InChI Key: IFGVNFDJKQYKHC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 285.28 | Molecular Weight (Monoisotopic): 285.0419 | AlogP: 0.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 125.29 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -1.40 | CX Basic pKa: ┄ | CX LogP: -2.73 | CX LogD: -3.73 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -1.03 |
| 1. Plitta B, Adamska E, Giel-Pietraszuk M, Fedoruk-Wyszomirska A, Naskręt-Barciszewska M, Markiewicz WT, Barciszewski J.. (2012) New cytosine derivatives as inhibitors of DNA methylation., 55 [PMID:22854677] [10.1016/j.ejmech.2012.07.024] |
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