ID: ALA3597324

Max Phase: Preclinical

Molecular Formula: C28H28FNO2

Molecular Weight: 429.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(F)cc1)c1cccc2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2

Standard InChI:  InChI=1S/C28H28FNO2/c29-23-11-9-21(10-12-23)28(32)24-8-4-7-22-17-27(31)26(18-25(22)24)30-15-13-20(14-16-30)19-5-2-1-3-6-19/h1-12,20,26-27,31H,13-18H2/t26-,27-/m1/s1

Standard InChI Key:  KJLRPXRHPFOJPS-KAYWLYCHSA-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: 429.54

Molecular Weight (Monoisotopic): 429.2104

AlogP: 4.76

#Rotatable Bonds: 4

Polar Surface Area: 40.54

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.54

CX LogP: 5.55

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -0.15

References

1. Tu Z, Zhang X, Jin H, Yue X, Padakanti PK, Yu L, Liu H, Flores HP, Kaneshige K, Parsons SM, Perlmutter JS..  (2015)  Synthesis and biological characterization of a promising F-18 PET tracer for vesicular acetylcholine transporter.,  23  (15): [PMID:26138195] [10.1016/j.bmc.2015.05.058]

Source

Source(1):

• Scientific Literature