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2-(2-bromo-3,4,5-trimethoxybenzylidene)-6-nitro-3,4-dihydronaphthalen-1(2H)-one ID: ALA5202485
Chembl Id: CHEMBL5202485
PubChem CID: 168292499
Max Phase: Preclinical
Molecular Formula: C20H18BrNO6
Molecular Weight: 448.27
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(/C=C2\CCc3cc([N+](=O)[O-])ccc3C2=O)c(Br)c(OC)c1OC
Standard InChI: InChI=1S/C20H18BrNO6/c1-26-16-10-13(17(21)20(28-3)19(16)27-2)8-12-5-4-11-9-14(22(24)25)6-7-15(11)18(12)23/h6-10H,4-5H2,1-3H3/b12-8+
Standard InChI Key: GWNQGNBUWFEIQD-XYOKQWHBSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 448.27Molecular Weight (Monoisotopic): 447.0317AlogP: 4.60#Rotatable Bonds: 5Polar Surface Area: 87.90Molecular Species: NEUTRALHBA: 6HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 4.57CX LogD: 4.57Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.38Np Likeness Score: -0.37
References 1. Sheng K, Song Y, Lei F, Zhao W, Fan L, Wu L, Liu Y, Wu S, Zhang Y.. (2022) Research progress in pharmacological activities and structure-activity relationships of tetralone scaffolds as pharmacophore and fluorescent skeleton., 227 [PMID:34743062 ] [10.1016/j.ejmech.2021.113964 ]