1-(3,4-Methylenedioxyphenethyl)-4-(3-phenylpropyl)-piperazine

ID: ALA3352893

Chembl Id: CHEMBL3352893

PubChem CID: 57733049

Max Phase: Preclinical

Molecular Formula: C22H28N2O2

Molecular Weight: 352.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CCCN2CCN(CCc3ccc4c(c3)OCO4)CC2)cc1

Standard InChI:  InChI=1S/C22H28N2O2/c1-2-5-19(6-3-1)7-4-11-23-13-15-24(16-14-23)12-10-20-8-9-21-22(17-20)26-18-25-21/h1-3,5-6,8-9,17H,4,7,10-16,18H2

Standard InChI Key:  WFAROYFSCXHRLW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3352893

   1-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-(3-phenylpropyl)piperazine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 352.48

Molecular Weight (Monoisotopic): 352.2151

AlogP: 3.21

#Rotatable Bonds: 7

Polar Surface Area: 24.94

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.32

CX LogP: 4.13

CX LogD: 3.16

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -0.53

References

1. Xu R, Lord SA, Peterson RM, Fergason-Cantrell EA, Lever JR, Lever SZ..  (2015)  Ether modifications to 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine (SA4503): effects on binding affinity and selectivity for sigma receptors and monoamine transporters.,  23  (1): [PMID:25468036] [10.1016/j.bmc.2014.11.007]

Source

Source(1):

• Scientific Literature