[C-11](1R,2S,3S,5S)-methyl 8-(4-fluorobut-2-ynyl)-3-p-tolyl-8-azabicyclo[3.2.1]octane-2-carboxylate

ID: ALA559977

Chembl Id: CHEMBL559977

PubChem CID: 45269004

Max Phase: Preclinical

Molecular Formula: C20H24FNO2

Molecular Weight: 329.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)O[11CH3])N3CC#CCF)cc1

Standard InChI:  InChI=1S/C20H24FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h5-8,16-19H,9-13H2,1-2H3/t16-,17+,18+,19-/m0/s1/i2-1

Standard InChI Key:  UTLIGDFWNZZYCH-MVSWCCCUSA-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: 329.42

Molecular Weight (Monoisotopic): 329.1791

AlogP: 3.08

#Rotatable Bonds: 3

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: 8.27

CX LogP: 3.70

CX LogD: 2.78

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: 0.03

References

1. Riss PJ, Hooker JM, Alexoff D, Kim SW, Fowler JS, Rösch F..  (2009)  [(11)C]PR04.MZ, a promising DAT ligand for low concentration imaging: Synthesis, efficient (11)C-O-methylation and initial small animal PET studies.,  19  (15): [PMID:19525112] [10.1016/j.bmcl.2009.05.090]

2. Riss PJ, Hooker JM, Shea C, Xu Y, Carter P, Warner D, Ferrari V, Kim SW, Aigbirhio FI, Fowler JS, Roesch F..  (2012)  Characterisation of [¹¹C]PR04.MZ in Papio anubis baboon: a selective high-affinity radioligand for quantitative imaging of the dopamine transporter.,  22  (1): [PMID:22082561] [10.1016/j.bmcl.2011.10.053]

Source

Source(1):

• Scientific Literature