ID: ALA2063046
Chembl Id: CHEMBL2063046
PubChem CID: 70682270
Max Phase: Preclinical
Molecular Formula: C10H9N3O3
Molecular Weight: 219.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=Cc1c[nH]c(=O)nc1NCc1ccco1
Standard InChI: InChI=1S/C10H9N3O3/c14-6-7-4-12-10(15)13-9(7)11-5-8-2-1-3-16-8/h1-4,6H,5H2,(H2,11,12,13,15)
Standard InChI Key: YPBGRRUMBRVCQY-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: 219.20 | Molecular Weight (Monoisotopic): 219.0644 | AlogP: 0.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.43 | CX Basic pKa: ┄ | CX LogP: -0.75 | CX LogD: -0.75 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.74 | Np Likeness Score: -1.01 |
| 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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