ID: ALA3597319

Max Phase: Preclinical

Molecular Formula: C22H24FNO3

Molecular Weight: 369.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3cccc(O)c3C[C@H]2O)CC1

Standard InChI:  InChI=1S/C22H24FNO3/c23-17-6-4-14(5-7-17)22(27)15-8-10-24(11-9-15)19-12-16-2-1-3-20(25)18(16)13-21(19)26/h1-7,15,19,21,25-26H,8-13H2/t19-,21-/m1/s1

Standard InChI Key:  PKIBYLFLXJDSBD-TZIWHRDSSA-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: 369.44

Molecular Weight (Monoisotopic): 369.1740

AlogP: 2.95

#Rotatable Bonds: 3

Polar Surface Area: 60.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.21

CX Basic pKa: 8.19

CX LogP: 3.34

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: 0.03

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