ID: ALA2347001

Max Phase: Preclinical

Molecular Formula: C21H24FNO2

Molecular Weight: 341.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  FCCOc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1

Standard InChI:  InChI=1S/C21H24FNO2/c22-11-14-24-19-7-5-17(6-8-19)15-23-12-9-21(10-13-23)20-4-2-1-3-18(20)16-25-21/h1-8H,9-16H2

Standard InChI Key:  QRRJVIRIZGJWKM-UHFFFAOYSA-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: 341.43

Molecular Weight (Monoisotopic): 341.1791

AlogP: 4.06

#Rotatable Bonds: 5

Polar Surface Area: 21.70

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.60

CX LogP: 3.32

CX LogD: 2.09

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.82

Np Likeness Score: -0.63

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