ID: ALA4761671
Chembl Id: CHEMBL4761671
PubChem CID: 15013479
Max Phase: Preclinical
Molecular Formula: C15H9ClN2O6
Molecular Weight: 348.70
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1c2ccccc2OC(c2ccccc2[N+](=O)[O-])C1(Cl)[N+](=O)[O-]
Standard InChI: InChI=1S/C15H9ClN2O6/c16-15(18(22)23)13(19)10-6-2-4-8-12(10)24-14(15)9-5-1-3-7-11(9)17(20)21/h1-8,14H
Standard InChI Key: JYSDDVLMVQZUMR-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: Unknown | 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: 348.70 | Molecular Weight (Monoisotopic): 348.0149 | AlogP: 3.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.36 | Np Likeness Score: -0.02 |
| 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] |
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