The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
Rac-syn-3-bromo-2,3-dihydro-2-(5'-methoxy-2'-nitropheny1)-3-nitro-4H-1-benzopyran-4-one ID: ALA4748200
Chembl Id: CHEMBL4748200
PubChem CID: 162650163
Max Phase: Preclinical
Molecular Formula: C16H11BrN2O7
Molecular Weight: 423.18
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc([N+](=O)[O-])c([C@H]2Oc3ccccc3C(=O)[C@]2(Br)[N+](=O)[O-])c1
Standard InChI: InChI=1S/C16H11BrN2O7/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/t15-,16+/m1/s1
Standard InChI Key: JMLOCURHOKZAIX-CVEARBPZSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 423.18Molecular Weight (Monoisotopic): 421.9750AlogP: 3.29#Rotatable Bonds: 4Polar Surface Area: 121.81Molecular Species: NEUTRALHBA: 7HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.76CX LogD: 3.76Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.32Np 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 ]