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

ID: ALA5277371

Max Phase: Preclinical

Molecular Formula: C22H30N2

Molecular Weight: 322.50

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(CCC1CCN(C)C(c2ccccc2)C1)Cc1ccccc1

Standard InChI:  InChI=1S/C22H30N2/c1-23(18-20-9-5-3-6-10-20)15-13-19-14-16-24(2)22(17-19)21-11-7-4-8-12-21/h3-12,19,22H,13-18H2,1-2H3

Standard InChI Key:  YYSCUEWWTGBLHV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -0.7161    0.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7131   -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
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    2.8554   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   -0.7161    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 24  1  0
M  END

Alternative Forms

  1. Parent:

    ALA5277371

    ---

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: 322.50Molecular Weight (Monoisotopic): 322.2409AlogP: 4.59#Rotatable Bonds: 6
Polar Surface Area: 6.48Molecular Species: BASEHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.68CX LogP: 4.55CX LogD: 0.63
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.77Np Likeness Score: -0.43

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