ID: ALA2063055
Chembl Id: CHEMBL2063055
Cas Number: 1333466-54-8
PubChem CID: 53390169
Max Phase: Preclinical
Molecular Formula: C12H13N3O2
Molecular Weight: 231.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1nc(NCc2ccccc2)c(CO)c[nH]1
Standard InChI: InChI=1S/C12H13N3O2/c16-8-10-7-14-12(17)15-11(10)13-6-9-4-2-1-3-5-9/h1-5,7,16H,6,8H2,(H2,13,14,15,17)
Standard InChI Key: FBVBRZXGCAJDSN-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: 231.25 | Molecular Weight (Monoisotopic): 231.1008 | AlogP: 0.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.54 | CX Basic pKa: ┄ | CX LogP: -0.12 | CX LogD: -0.12 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.73 | Np Likeness Score: -0.57 |
| 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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