ID: ALA3597317

Max Phase: Preclinical

Molecular Formula: C28H36FNO5

Molecular Weight: 485.60

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H36FNO5/c29-11-14-33-15-16-34-17-18-35-25-7-5-21(6-8-25)28(32)22-9-12-30(13-10-22)26-19-23-3-1-2-4-24(23)20-27(26)31/h1-8,22,26-27,31H,9-20H2/t26-,27-/m1/s1

Standard InChI Key:  OTYWHTIHPOQEPR-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: 485.60

Molecular Weight (Monoisotopic): 485.2578

AlogP: 3.49

#Rotatable Bonds: 12

Polar Surface Area: 68.23

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.54

CX LogP: 3.45

CX LogD: 2.28

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -0.32

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