ID: ALA2063049
Chembl Id: CHEMBL2063049
PubChem CID: 53390167
Max Phase: Preclinical
Molecular Formula: C15H19N3O5
Molecular Weight: 321.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1NCc1ccco1
Standard InChI: InChI=1S/C15H19N3O5/c1-9-7-18(13-5-11(20)12(8-19)23-13)15(21)17-14(9)16-6-10-3-2-4-22-10/h2-4,7,11-13,19-20H,5-6,8H2,1H3,(H,16,17,21)/t11-,12+,13+/m0/s1
Standard InChI Key: FZTARJXJVPMLQB-YNEHKIRRSA-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: 321.33 | Molecular Weight (Monoisotopic): 321.1325 | AlogP: 0.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.89 | CX Basic pKa: ┄ | CX LogP: -0.44 | CX LogD: -0.44 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: 0.12 |
| 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] |
Source(1):
