1-((1,4-dithiaspiro[4.5]decan-2-yl)methyl)-4-benzylpiperazine

ID: ALA5283424

Max Phase: Preclinical

Molecular Formula: C20H30N2S2

Molecular Weight: 362.61

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  c1ccc(CN2CCN(CC3CSC4(CCCCC4)S3)CC2)cc1

Standard InChI:  InChI=1S/C20H30N2S2/c1-3-7-18(8-4-1)15-21-11-13-22(14-12-21)16-19-17-23-20(24-19)9-5-2-6-10-20/h1,3-4,7-8,19H,2,5-6,9-17H2

Standard InChI Key:  GGBVFDRZRIBNNL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.1924   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669   -0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738   -0.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1343    0.7368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989   -0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9241   -0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9074    0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368   -0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA5283424

    ---

Associated Targets(Human)

SK-MEL-28 (48833 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

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: 362.61Molecular Weight (Monoisotopic): 362.1850AlogP: 4.31#Rotatable Bonds: 4
Polar Surface Area: 6.48Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.03CX LogP: 4.31CX LogD: 3.59
Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.79Np Likeness Score: -0.61

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