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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
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 533.66Molecular Weight (Monoisotopic): 533.2854AlogP: 6.28#Rotatable Bonds: 13Polar Surface Area: 29.87Molecular Species: BASEHBA: 5HBD: ┄#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 8.59CX LogP: 6.95CX LogD: 5.74Aromatic 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 (6): [10.1039/C5MD00079C ]