ID: ALA559741

Max Phase: Preclinical

Molecular Formula: C20H25FINO2

Molecular Weight: 457.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OCC[18F])N3C/C=C/I)cc1

Standard InChI:  InChI=1S/C20H25FINO2/c1-14-3-5-15(6-4-14)17-13-16-7-8-18(23(16)11-2-10-22)19(17)20(24)25-12-9-21/h2-6,10,16-19H,7-9,11-13H2,1H3/b10-2+/t16-,17+,18+,19-/m0/s1/i21-1

Standard InChI Key:  HOLJKTPTYVYXQS-NWUNOEDWSA-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: 457.33

Molecular Weight (Monoisotopic): 457.0914

AlogP: 4.39

#Rotatable Bonds: 6

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.71

CX LogP: 4.52

CX LogD: 4.04

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.47

Np Likeness Score: 0.10

References

1. Schou M, Steiger C, Varrone A, Guilloteau D, Halldin C..  (2009)  Synthesis, radiolabeling and preliminary in vivo evaluation of [18F]FE-PE2I, a new probe for the dopamine transporter.,  19  (16): [PMID:19577467] [10.1016/j.bmcl.2009.06.032]

2. Qiao H, Zhu L, Lieberman BP, Zha Z, Plössl K, Kung HF..  (2012)  Synthesis and evaluation of novel tropane derivatives as potential PET imaging agents for the dopamine transporter.,  22  (13): [PMID:22658558] [10.1016/j.bmcl.2012.05.030]

Source

Source(1):

• Scientific Literature