[18F]-6-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)quinoline

ID: ALA1645353

Chembl Id: CHEMBL1645353

PubChem CID: 50993930

Max Phase: Preclinical

Molecular Formula: C17H12FN5

Molecular Weight: 305.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(-c2ccc3ncccc3c2)nnn1-c1cccnc1[18F]

Standard InChI:  InChI=1S/C17H12FN5/c1-11-16(13-6-7-14-12(10-13)4-2-8-19-14)21-22-23(11)15-5-3-9-20-17(15)18/h2-10H,1H3/i18-1

Standard InChI Key:  RTUBNVSZHGWRCV-SQZVAGKESA-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: 305.32

Molecular Weight (Monoisotopic): 305.1077

AlogP: 3.33

#Rotatable Bonds: 2

Polar Surface Area: 56.49

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.26

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: -1.71

References

1. Fujinaga M, Yamasaki T, Kawamura K, Kumata K, Hatori A, Yui J, Yanamoto K, Yoshida Y, Ogawa M, Nengaki N, Maeda J, Fukumura T, Zhang MR..  (2011)  Synthesis and evaluation of 6-[1-(2-[(18)F]fluoro-3-pyridyl)-5-methyl-1H-1,2,3-triazol-4-yl]quinoline for positron emission tomography imaging of the metabotropic glutamate receptor type 1 in brain.,  19  (1): [PMID:21172734] [10.1016/j.bmc.2010.11.048]

Source

Source(1):

• Scientific Literature