| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4745197
Max Phase: Preclinical
Molecular Formula: C16H11ClN2O7
Molecular Weight: 378.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc([N+](=O)[O-])c(C2Oc3ccccc3C(=O)C2(Cl)[N+](=O)[O-])c1
Standard InChI: InChI=1S/C16H11ClN2O7/c1-25-9-6-7-12(18(21)22)11(8-9)15-16(17,19(23)24)14(20)10-4-2-3-5-13(10)26-15/h2-8,15H,1H3
Standard InChI Key: KAZZOTZFGFVYLT-UHFFFAOYSA-N
Associated Targets(Human)
DNA (cytosine-5)-methyltransferase 3B 150 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 378.72 | Molecular Weight (Monoisotopic): 378.0255 | AlogP: 3.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: -0.02 |
References
| 1. Pechalrieu D,Dauzonne D,Arimondo PB,Lopez M. (2020) Synthesis of novel 3-halo-3-nitroflavanones and their activities as DNA methyltransferase inhibitors in cancer cells., 186 [PMID:31757526] [10.1016/j.ejmech.2019.111829] |
Source
Source(1):