ID: ALA2063054
Chembl Id: CHEMBL2063054
PubChem CID: 53390170
Max Phase: Preclinical
Molecular Formula: C10H10N4O
Molecular Weight: 202.22
Molecule Type: Small molecule
Associated Items:
Synonyms: 4-N-Picolylcytosine | CHEMBL2063054|4-N-Picolylcytosine|SCHEMBL14243750|BDBM50389493
Canonical SMILES: O=c1nc(NCc2cccnc2)cc[nH]1
Standard InChI: InChI=1S/C10H10N4O/c15-10-12-5-3-9(14-10)13-7-8-2-1-4-11-6-8/h1-6H,7H2,(H2,12,13,14,15)
Standard InChI Key: JOCDAXXXGUARKE-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: 202.22 | Molecular Weight (Monoisotopic): 202.0855 | AlogP: 0.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.98 | CX Basic pKa: 3.82 | CX LogP: -0.45 | CX LogD: -0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.77 | Np Likeness Score: -1.51 |
| 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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