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

Alternative Forms

  1. Parent:

    ALA5202485

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Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCHE Tclin Butyrylcholinesterase (7174 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

MAOA Monoamine oxidase A (484 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 448.27Molecular Weight (Monoisotopic): 447.0317AlogP: 4.60#Rotatable Bonds: 5
Polar 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: 4.57
Aromatic 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]

Source