ID: ALA2063056
Chembl Id: CHEMBL2063056
PubChem CID: 70692824
Max Phase: Preclinical
Molecular Formula: C14H15N3O3
Molecular Weight: 273.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OCc1c[nH]c(=O)nc1NCc1ccccc1
Standard InChI: InChI=1S/C14H15N3O3/c1-10(18)20-9-12-8-16-14(19)17-13(12)15-7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3,(H2,15,16,17,19)
Standard InChI Key: ATCVURGQEAFZHW-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: 273.29 | Molecular Weight (Monoisotopic): 273.1113 | AlogP: 1.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.47 | CX Basic pKa: ┄ | CX LogP: 0.32 | CX LogD: 0.32 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: -0.43 |
| 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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