[18F]1'-Benzyl-3-(fluoromethyl)-3H-spiro[[2]benzofuran-1,4'-piperidine]

ID: ALA1939705

Chembl Id: CHEMBL1939705

PubChem CID: 56840668

Max Phase: Preclinical

Molecular Formula: C20H22FNO

Molecular Weight: 311.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [18F]CC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21

Standard InChI:  InChI=1S/C20H22FNO/c21-14-19-17-8-4-5-9-18(17)20(23-19)10-12-22(13-11-20)15-16-6-2-1-3-7-16/h1-9,19H,10-15H2/i21-1

Standard InChI Key:  XTXVTJGNOBELJF-GJQNQZCXSA-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: 311.40

Molecular Weight (Monoisotopic): 311.1685

AlogP: 4.22

#Rotatable Bonds: 3

Polar Surface Area: 12.47

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.90

CX LogP: 3.54

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -0.28

References

1. Maisonial A, Grosse Maestrup E, Wiese C, Hiller A, Schepmann D, Fischer S, Deuther-Conrad W, Steinbach J, Brust P, Wünsch B..  (2012)  Synthesis, radiofluorination and pharmacological evaluation of a fluoromethyl spirocyclic PET tracer for central σ1 receptors and comparison with fluoroalkyl homologs.,  20  (1): [PMID:22136765] [10.1016/j.bmc.2011.11.002]

Source

Source(1):

• Scientific Literature