1-(7-(4-(trifluoromethoxy)benzyloxy)-6-hydroxy-4-methoxybenzofuran-5-yl)ethanone

ID: ALA203541

PubChem CID: 11538493

Max Phase: Preclinical

Molecular Formula: C19H15F3O6

Molecular Weight: 396.32

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1c(C(C)=O)c(O)c(OCc2ccc(OC(F)(F)F)cc2)c2occc12

Standard InChI:  InChI=1S/C19H15F3O6/c1-10(23)14-15(24)18(17-13(7-8-26-17)16(14)25-2)27-9-11-3-5-12(6-4-11)28-19(20,21)22/h3-8,24H,9H2,1-2H3

Standard InChI Key:  OPKLJDCAIPSSDH-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Kcna3 Voltage-gated potassium channel subunit Kv1.3 (114 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 396.32Molecular Weight (Monoisotopic): 396.0821AlogP: 4.83#Rotatable Bonds: 6
Polar Surface Area: 78.13Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 8.56CX Basic pKa: CX LogP: 4.88CX LogD: 4.85
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.60Np Likeness Score: 0.47

References

1. Harvey AJ, Baell JB, Toovey N, Homerick D, Wulff H..  (2006)  A new class of blockers of the voltage-gated potassium channel Kv1.3 via modification of the 4- or 7-position of khellinone.,  49  (4): [PMID:16480279] [10.1021/jm050839v]

Source