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N-(2-(1-methyl-2-phenylpiperidin-4-yl)ethyl)heptan-1-amine

ID: ALA5267888

Max Phase: Preclinical

Molecular Formula: C21H36N2

Molecular Weight: 316.53

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCNCCC1CCN(C)C(c2ccccc2)C1

Standard InChI:  InChI=1S/C21H36N2/c1-3-4-5-6-10-15-22-16-13-19-14-17-23(2)21(18-19)20-11-8-7-9-12-20/h7-9,11-12,19,21-22H,3-6,10,13-18H2,1-2H3

Standard InChI Key:  IWSPGWIIFZHTQQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.6450    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    0.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -1.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  4  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
  7 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 19 18  1  0
 17 19  1  0
  8 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
M  END

Alternative Forms

  1. Parent:

    ALA5267888

    ---

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: 316.53Molecular Weight (Monoisotopic): 316.2878AlogP: 5.02#Rotatable Bonds: 10
Polar Surface Area: 15.27Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 10.78CX LogP: 5.10CX LogD: 0.22
Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.61Np Likeness Score: 0.16

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