| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782068
Max Phase: Preclinical
Molecular Formula: C15H9BrN2O6
Molecular Weight: 393.15
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2O[C@H](c2ccccc2[N+](=O)[O-])[C@@]1(Br)[N+](=O)[O-]
Standard InChI: InChI=1S/C15H9BrN2O6/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/t14-,15+/m1/s1
Standard InChI Key: QDGZPZFFDOYRGY-CABCVRRESA-N
Associated Targets(Human)
DNMT3B Tchem DNA (cytosine-5)-methyltransferase 3B (150 Activities)
KG-1 (867 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HCT-116 (91556 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 393.15 | Molecular Weight (Monoisotopic): 391.9644 | AlogP: 3.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.34 | Np Likeness Score: -0.01 |
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):