16-[18F]Fluoro-4-thiahexadecanoic Acid

ID: ALA2178996

PubChem CID: 450678

Max Phase: Preclinical

Molecular Formula: C15H29FO2S

Molecular Weight: 292.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCSCCCCCCCCCCCC[18F]

Standard InChI:  InChI=1S/C15H29FO2S/c16-12-9-7-5-3-1-2-4-6-8-10-13-19-14-11-15(17)18/h1-14H2,(H,17,18)/i16-1

Standard InChI Key:  UIDYEXGBCAVMAM-GKTGUEEDSA-N

Molfile:  

     RDKit          2D

 19 18  0  0  0  0  0  0  0  0999 V2000
   14.3388   -2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3388   -3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6297   -3.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9248   -3.2977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2157   -3.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5066   -3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8016   -3.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0925   -3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3834   -3.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6785   -3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9694   -3.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603   -3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -3.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463   -3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372   -3.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6297   -2.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0438   -2.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -3.7063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  2  0
  1 18  1  0
 16 19  1  0
M  ISO  1  19  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: 292.46

Molecular Weight (Monoisotopic): 292.1872

AlogP: 5.06

#Rotatable Bonds: 15

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.74

CX Basic pKa: ┄

CX LogP: 5.07

CX LogD: 2.46

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.43

Np Likeness Score: -0.39

References

1. Pandey MK, Belanger AP, Wang S, DeGrado TR..  (2012)  Structure dependence of long-chain [18F]fluorothia fatty acids as myocardial fatty acid oxidation probes.,  55  (23): [PMID:23153307] [10.1021/jm301345v]

Source

Source(1):

• Scientific Literature