18-[18F]Fluoro-4-thia-(9Z)-octadec-9-enoic Acid

ID: ALA2178997

PubChem CID: 49786160

Max Phase: Preclinical

Molecular Formula: C17H31FO2S

Molecular Weight: 318.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCSCCCC/C=C\CCCCCCCC[18F]

Standard InChI:  InChI=1S/C17H31FO2S/c18-14-11-9-7-5-3-1-2-4-6-8-10-12-15-21-16-13-17(19)20/h4,6H,1-3,5,7-16H2,(H,19,20)/b6-4-/i18-1

Standard InChI Key:  YFSQQMGSLWYHBL-XRQCYVQQSA-N

Molfile:  

     RDKit          2D

 21 20  0  0  0  0  0  0  0  0999 V2000
   12.9611   -7.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9525   -6.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2346   -6.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5216   -6.9754    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8037   -6.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0906   -6.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706   -6.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6575   -7.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9396   -6.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266   -7.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350   -7.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221   -8.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041   -7.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946   -8.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902   -9.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971  -10.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877  -10.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2480   -8.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6790   -8.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926  -11.5948    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  2  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
 16 17  1  0
 17 18  1  0
  1 19  2  0
  1 20  1  0
 18 21  1  0
M  ISO  1  21  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: 318.50

Molecular Weight (Monoisotopic): 318.2029

AlogP: 5.62

#Rotatable Bonds: 16

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: 4.77

CX Basic pKa: ┄

CX LogP: 5.59

CX LogD: 3.01

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.30

Np Likeness Score: 0.14

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