[18F]-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-(2-fluoroethoxy)benzyl)piperazine

ID: ALA2314423

Chembl Id: CHEMBL2314423

PubChem CID: 71717348

Max Phase: Preclinical

Molecular Formula: C21H25FN2O3

Molecular Weight: 372.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [17F]CCOc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1

Standard InChI:  InChI=1S/C21H25FN2O3/c22-7-12-25-19-4-1-17(2-5-19)14-23-8-10-24(11-9-23)15-18-3-6-20-21(13-18)27-16-26-20/h1-6,13H,7-12,14-16H2/i22-2

Standard InChI Key:  OFQFONYTNJTAFZ-ONBQKKEBSA-N

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: 372.44

Molecular Weight (Monoisotopic): 372.1849

AlogP: 3.08

#Rotatable Bonds: 7

Polar Surface Area: 34.17

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.35

CX LogP: 3.15

CX LogD: 2.88

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -0.85

References

1. Wang X, Li Y, Deuther-Conrad W, Xie F, Chen X, Cui MC, Zhang XJ, Zhang JM, Steinbach J, Brust P, Liu BL, Jia HM..  (2013)  Synthesis and biological evaluation of ¹⁸F labeled fluoro-oligo-ethoxylated 4-benzylpiperazine derivatives for sigma-1 receptor imaging.,  21  (1): [PMID:23199475] [10.1016/j.bmc.2012.10.038]

Source

Source(1):

• Scientific Literature