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

ID: ALA3740764

Chembl Id: CHEMBL3740764

PubChem CID: 127037741

Max Phase: Preclinical

Molecular Formula: C30H33F2N3O

Molecular Weight: 489.61

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  FCCOc1ccc(N2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1

Standard InChI:  InChI=1S/C30H33F2N3O/c31-16-22-36-28-14-12-26(13-15-28)34-20-18-33(19-21-34)17-4-3-5-24-23-35(27-10-8-25(32)9-11-27)30-7-2-1-6-29(24)30/h1-2,6-15,23H,3-5,16-22H2

Standard InChI Key:  CUGBMWUBDOWSGC-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3740764

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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

Calculated Properties

Molecular Weight: 489.61Molecular Weight (Monoisotopic): 489.2592AlogP: 6.26#Rotatable Bonds: 10
Polar Surface Area: 20.64Molecular Species: BASEHBA: 4HBD:
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 8.59CX LogP: 7.00CX LogD: 5.78
Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.25Np Likeness Score: -1.22

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