ID: ALA2063053
Chembl Id: CHEMBL2063053
PubChem CID: 53390168
Max Phase: Preclinical
Molecular Formula: C12H13N3O
Molecular Weight: 215.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(CNc2cc[nH]c(=O)n2)cc1
Standard InChI: InChI=1S/C12H13N3O/c1-9-2-4-10(5-3-9)8-14-11-6-7-13-12(16)15-11/h2-7H,8H2,1H3,(H2,13,14,15,16)
Standard InChI Key: VTSRUHRNVPTOOI-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: 215.26 | Molecular Weight (Monoisotopic): 215.1059 | AlogP: 1.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.98 | CX Basic pKa: ┄ | CX LogP: 1.28 | CX LogD: 1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: -1.17 |
| 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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