2-(4'-[18F]fluorophenyl)-1,3-benzothiazole

ID: ALA477223

PubChem CID: 25195158

Max Phase: Preclinical

Molecular Formula: C13H8FNS

Molecular Weight: 229.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [18F]c1ccc(-c2nc3ccccc3s2)cc1

Standard InChI:  InChI=1S/C13H8FNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H/i14-1

Standard InChI Key:  MWIDLEVLPMTJDU-UMSOTBISSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   11.2045    1.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2033    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9177    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9159    2.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6309    1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6358    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4272    0.9033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9114    1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4193    2.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7339    1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1498    0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9735    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3824    1.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9615    2.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1391    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2069    1.6003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  8 10  1  0
  5  4  2  0
 13 16  1  0
M  ISO  1  16  18
M  END

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: 229.28

Molecular Weight (Monoisotopic): 229.0361

AlogP: 4.10

#Rotatable Bonds: 1

Polar Surface Area: 12.89

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.07

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.61

Np Likeness Score: -2.35

References

1. Serdons K, Verduyckt T, Vanderghinste D, Cleynhens J, Borghgraef P, Vermaelen P, Terwinghe C, Van Leuven F, Van Laere K, Kung H, Bormans G, Verbruggen A..  (2009)  Synthesis of 18F-labelled 2-(4'-fluorophenyl)-1,3-benzothiazole and evaluation as amyloid imaging agent in comparison with [11C]PIB.,  19  (3): [PMID:19147351] [10.1016/j.bmcl.2008.12.069]

Source

Source(1):

• Scientific Literature