ID: ALA2346995

Max Phase: Preclinical

Molecular Formula: C25H32FNO4

Molecular Weight: 429.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  [18F]CCOCCOCCOc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1

Standard InChI:  InChI=1S/C25H32FNO4/c26-11-14-28-15-16-29-17-18-30-23-7-5-21(6-8-23)19-27-12-9-25(10-13-27)24-4-2-1-3-22(24)20-31-25/h1-8H,9-20H2/i26-1

Standard InChI Key:  VRLIFJLQHNRIAQ-KPVNRNJOSA-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

Properties

Molecular Weight: 429.53

Molecular Weight (Monoisotopic): 429.2315

AlogP: 4.09

#Rotatable Bonds: 11

Polar Surface Area: 40.16

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.60

CX LogP: 3.22

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -0.67

References

1. Li Y, Wang X, Zhang J, Deuther-Conrad W, Xie F, Zhang X, Liu J, Qiao J, Cui M, Steinbach J, Brust P, Liu B, Jia H..  (2013)  Synthesis and evaluation of novel (18)F-labeled spirocyclic piperidine derivatives as σ1 receptor ligands for positron emission tomography imaging.,  56  (9): [PMID:23566245] [10.1021/jm301734g]

Source

Source(1):

• Scientific Literature