Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

1-(2-(1-methyl-2-phenylpiperidin-4-yl)ethyl)-4-phenylpiperazine

ID: ALA5282093

Max Phase: Preclinical

Molecular Formula: C24H33N3

Molecular Weight: 363.55

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CCC(CCN2CCN(c3ccccc3)CC2)CC1c1ccccc1

Standard InChI:  InChI=1S/C24H33N3/c1-25-14-12-21(20-24(25)22-8-4-2-5-9-22)13-15-26-16-18-27(19-17-26)23-10-6-3-7-11-23/h2-11,21,24H,12-20H2,1H3

Standard InChI Key:  XMMGSSDPMICNSD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -3.9125    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    2.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    0.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689   -1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -1.6430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -0.8213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -2.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  6  1  2  0
  5  6  1  0
  4  7  1  0
  8  7  1  0
  8  9  1  0
 10  8  1  0
 11 10  1  0
 12 11  1  0
  7 13  1  0
 13 12  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 16 21  1  0
 22 19  1  0
 23 22  2  0
 24 23  1  0
 25 24  2  0
 26 25  1  0
 22 27  1  0
 27 26  2  0
M  END

Alternative Forms

  1. Parent:

    ALA5282093

    ---

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: 363.55Molecular Weight (Monoisotopic): 363.2674AlogP: 4.28#Rotatable Bonds: 5
Polar Surface Area: 9.72Molecular Species: BASEHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.39CX LogP: 4.57CX LogD: 1.63
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.78Np Likeness Score: -0.63

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