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3-[4-(4-{4-[2-(2-Fluoroethoxy)ethoxy]phenyl}piperazin-1-yl)butyl]-1-(4-fluorophenyl)-1H-indole

ID: ALA3740497

Chembl Id: CHEMBL3740497

PubChem CID: 127037742

Max Phase: Preclinical

Molecular Formula: C32H37F2N3O2

Molecular Weight: 533.66

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  FCCOCCOc1ccc(N2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1

Standard InChI:  InChI=1S/C32H37F2N3O2/c33-16-22-38-23-24-39-30-14-12-28(13-15-30)36-20-18-35(19-21-36)17-4-3-5-26-25-37(29-10-8-27(34)9-11-29)32-7-2-1-6-31(26)32/h1-2,6-15,25H,3-5,16-24H2

Standard InChI Key:  GDKIFDBXPUIKCO-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3740497

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Associated Targets(non-human)

Sigmar1 Sigma opioid receptor (1607 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 533.66Molecular Weight (Monoisotopic): 533.2854AlogP: 6.28#Rotatable Bonds: 13
Polar Surface Area: 29.87Molecular Species: BASEHBA: 5HBD:
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 8.59CX LogP: 6.95CX LogD: 5.74
Aromatic Rings: 4Heavy Atoms: 39QED Weighted: 0.19Np Likeness Score: -1.25

References

1. Xie F, Kniess T, Neuber C, Deuther-Conrad W, Mamat C, Lieberman BP, Liu B, Mach RH, Brust P, Steinbach J, Pietzsch J, Jia H.  (2015)  Novel indole-based sigma-2 receptor ligands: synthesis, structureaffinity relationship and antiproliferative activity,  (6): [10.1039/C5MD00079C]

Source