ID: ALA3597320

Max Phase: Preclinical

Molecular Formula: C24H27F2NO3

Molecular Weight: 415.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(cccc3OCCF)C[C@H]2O)CC1

Standard InChI:  InChI=1S/C24H27F2NO3/c25-10-13-30-23-3-1-2-18-14-22(28)21(15-20(18)23)27-11-8-17(9-12-27)24(29)16-4-6-19(26)7-5-16/h1-7,17,21-22,28H,8-15H2/t21-,22-/m1/s1

Standard InChI Key:  HPFMDGHQRJOFBK-FGZHOGPDSA-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: 415.48

Molecular Weight (Monoisotopic): 415.1959

AlogP: 3.60

#Rotatable Bonds: 6

Polar Surface Area: 49.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.17

CX LogP: 3.69

CX LogD: 2.85

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.73

Np Likeness Score: -0.26

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