4-(3,5-dimethoxyphenoxy)quinoline

ID: ALA5289841

Max Phase: Preclinical

Molecular Formula: C17H15NO3

Molecular Weight: 281.31

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(Oc2ccnc3ccccc23)c1

Standard InChI:  InChI=1S/C17H15NO3/c1-19-12-9-13(20-2)11-14(10-12)21-17-7-8-18-16-6-4-3-5-15(16)17/h3-11H,1-2H3

Standard InChI Key:  FJRDISPWOPFJNH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5289841

    ---

Associated Targets(Human)

AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 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: 281.31Molecular Weight (Monoisotopic): 281.1052AlogP: 4.04#Rotatable Bonds: 4
Polar Surface Area: 40.58Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.30CX LogP: 3.32CX LogD: 3.31
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.72Np Likeness Score: -0.32

References

1. Lv G, Shi Q, Zhang T, Li J, Long Y, Zhang W, Choudhry N, Yang K, Li H, Kalashova J, Yang C, Zhou X, Reddy MC, Anantoju KK, Zhang S, Zhang J, Allen TD, Liu H, Nimishetti N, Yang D..  (2023)  Integrating a phenotypic screening with a structural simplification strategy to identify 4-phenoxy-quinoline derivatives to potently disrupt the mitotic localization of Aurora kinase B.,  80  [PMID:36696874] [10.1016/j.bmc.2023.117173]

Source