2beta-Carbo(3-[18F]fluoropropoxy)-3beta-(3'-((Z)-2-bromoethenyl)phenyl)nortropane

ID: ALA516987

Chembl Id: CHEMBL516987

PubChem CID: 25147783

Max Phase: Preclinical

Molecular Formula: C19H23BrFNO2

Molecular Weight: 396.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OCCC[18F])C1C2CCC(CC1c1cccc(/C=C\Br)c1)N2

Standard InChI:  InChI=1S/C19H23BrFNO2/c20-8-7-13-3-1-4-14(11-13)16-12-15-5-6-17(22-15)18(16)19(23)24-10-2-9-21/h1,3-4,7-8,11,15-18,22H,2,5-6,9-10,12H2/b8-7-/i21-1

Standard InChI Key:  VKZWZSZGPDLBNV-BXEUOLKCSA-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

Calculated Properties

Molecular Weight: 396.30

Molecular Weight (Monoisotopic): 395.0896

AlogP: 4.18

#Rotatable Bonds: 6

Polar Surface Area: 38.33

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.96

CX LogP: 3.61

CX LogD: 1.13

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: 0.79

References

1. Stehouwer JS, Jarkas N, Zeng F, Voll RJ, Williams L, Camp VM, Malveaux EJ, Votaw JR, Howell L, Owens MJ, Goodman MM..  (2008)  Synthesis, radiosynthesis, and biological evaluation of fluorine-18-labeled 2beta-carbo(fluoroalkoxy)-3beta-(3'-((Z)-2-haloethenyl)phenyl)nortropanes: candidate radioligands for in vivo imaging of the serotonin transporter with positron emission tomography.,  51  (24): [PMID:19053782] [10.1021/jm800781a]

Source

Source(1):

• Scientific Literature