ID: ALA3597316

Max Phase: Preclinical

Molecular Formula: C26H32FNO4

Molecular Weight: 441.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(OCCOCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1

Standard InChI:  InChI=1S/C26H32FNO4/c27-11-14-31-15-16-32-23-7-5-19(6-8-23)26(30)20-9-12-28(13-10-20)24-17-21-3-1-2-4-22(21)18-25(24)29/h1-8,20,24-25,29H,9-18H2/t24-,25-/m1/s1

Standard InChI Key:  QJPRYTKDTZOHLN-JWQCQUIFSA-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: 441.54

Molecular Weight (Monoisotopic): 441.2315

AlogP: 3.47

#Rotatable Bonds: 9

Polar Surface Area: 59.00

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.54

CX LogP: 3.50

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -0.35

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