ID: ALA2063044
Chembl Id: CHEMBL2063044
PubChem CID: 70696904
Max Phase: Preclinical
Molecular Formula: C12H13N3O4
Molecular Weight: 263.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OCc1c[nH]c(=O)nc1NCc1ccco1
Standard InChI: InChI=1S/C12H13N3O4/c1-8(16)19-7-9-5-14-12(17)15-11(9)13-6-10-3-2-4-18-10/h2-5H,6-7H2,1H3,(H2,13,14,15,17)
Standard InChI Key: WABVWASIXYGKNA-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: 263.25 | Molecular Weight (Monoisotopic): 263.0906 | AlogP: 1.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.47 | CX Basic pKa: ┄ | CX LogP: -0.62 | CX LogD: -0.62 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: -0.74 |
| 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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