N-benzyl-2-(2-phenylpiperidin-4-yl)ethan-1-amine

ID: ALA5291017

Max Phase: Preclinical

Molecular Formula: C20H26N2

Molecular Weight: 294.44

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  c1ccc(CNCCC2CCNC(c3ccccc3)C2)cc1

Standard InChI:  InChI=1S/C20H26N2/c1-3-7-18(8-4-1)16-21-13-11-17-12-14-22-20(15-17)19-9-5-2-6-10-19/h1-10,17,20-22H,11-16H2

Standard InChI Key:  FRTGDRZWKJSEQS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -2.1454    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5718    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    0.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4307   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -1.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 22  1  0
M  END

Alternative Forms

  1. Parent:

    ALA5291017

    ---

Associated Targets(non-human)

SIGMAR1 Sigma-1 receptor (3326 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tmem97 Sigma intracellular receptor 2 (922 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

Calculated Properties

Molecular Weight: 294.44Molecular Weight (Monoisotopic): 294.2096AlogP: 3.91#Rotatable Bonds: 6
Polar Surface Area: 24.06Molecular Species: BASEHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.87CX LogP: 3.79CX LogD: -0.47
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.79Np Likeness Score: 0.09

References

1. Fallica AN, Ciaffaglione V, Modica MN, Pittalà V, Salerno L, Amata E, Marrazzo A, Romeo G, Intagliata S..  (2022)  Structure-activity relationships of mixed σ1R/σ2R ligands with antiproliferative and anticancer effects.,  73  [PMID:36202063] [10.1016/j.bmc.2022.117032]

Source