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

ID: ALA3360027

Chembl Id: CHEMBL3360027

PubChem CID: 118724006

Max Phase: Preclinical

Molecular Formula: C24H32N2O2

Molecular Weight: 380.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CCCN2CCN(CCc3ccc4c(c3)OCCCO4)CC2)cc1

Standard InChI:  InChI=1S/C24H32N2O2/c1-2-6-21(7-3-1)8-4-12-25-14-16-26(17-15-25)13-11-22-9-10-23-24(20-22)28-19-5-18-27-23/h1-3,6-7,9-10,20H,4-5,8,11-19H2

Standard InChI Key:  KVAKDFUPWKKVLA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3360027

   ---

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: 380.53

Molecular Weight (Monoisotopic): 380.2464

AlogP: 3.64

#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: 8.33

CX LogP: 4.08

CX LogD: 3.10

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -0.71

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