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

ID: ALA4650909

PubChem CID: 134817177

Max Phase: Preclinical

Molecular Formula: C21H31NS2

Molecular Weight: 361.62

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  c1ccc(CC2CCN(CC3CSC4(CCCCC4)S3)CC2)cc1

Standard InChI:  InChI=1S/C21H31NS2/c1-3-7-18(8-4-1)15-19-9-13-22(14-10-19)16-20-17-23-21(24-20)11-5-2-6-12-21/h1,3-4,7-8,19-20H,2,5-6,9-17H2

Standard InChI Key:  NFYUFTSYYMYPCG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   13.6116   -5.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0161   -6.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8250   -6.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2356   -5.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8312   -5.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0161   -5.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989   -5.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1594   -5.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   -5.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4453   -6.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3058   -6.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989   -6.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2028   -5.2550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7313   -5.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172   -6.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172   -5.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   -6.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4453   -5.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0635   -6.5858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8777   -6.2491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3924   -5.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5917   -6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8777   -5.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1594   -6.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 18 14  1  0
  9  7  1  0
 13  1  1  0
 19 11  1  0
 20 24  1  0
 20 22  1  0
 14 16  1  0
 20 23  1  0
 19  1  1  0
 12 17  1  0
  8 23  1  0
 21 13  1  0
 16 15  1  0
 18  8  1  0
 22 11  1  0
 15 12  2  0
 17  9  2  0
 24 10  1  0
 11 21  1  0
 16  7  2  0
 10 18  1  0
M  END

Alternative Forms

  1. Alternative Forms:

    ALA4650909

    ---
  2. Parent:

    ALA4650909

    ---

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: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 361.62Molecular Weight (Monoisotopic): 361.1898AlogP: 5.45#Rotatable Bonds: 4
Polar Surface Area: 3.24Molecular Species: BASEHBA: 3HBD:
#RO5 Violations: 1HBA (Lipinski): 1HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 9.57CX LogP: 5.46CX LogD: 3.31
Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.70Np Likeness Score: -0.28

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