ID: ALA2063047
Chembl Id: CHEMBL2063047
PubChem CID: 70696905
Max Phase: Preclinical
Molecular Formula: C14H20N4O2
Molecular Weight: 276.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCNCc1c[nH]c(=O)nc1NCc1ccco1
Standard InChI: InChI=1S/C14H20N4O2/c1-2-3-6-15-8-11-9-17-14(19)18-13(11)16-10-12-5-4-7-20-12/h4-5,7,9,15H,2-3,6,8,10H2,1H3,(H2,16,17,18,19)
Standard InChI Key: ZCZIWGOOLOSSCR-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: 276.34 | Molecular Weight (Monoisotopic): 276.1586 | AlogP: 1.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 82.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.85 | CX Basic pKa: 8.47 | CX LogP: 0.42 | CX LogD: -0.54 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.64 | Np Likeness Score: -1.12 |
| 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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