[18F]-2-Amino-2-[4-(8-fluorooctyl)phenethyl]propane-1,3-diol

ID: ALA3421642

Chembl Id: CHEMBL3421642

PubChem CID: 118735723

Max Phase: Preclinical

Molecular Formula: C19H32FNO2

Molecular Weight: 325.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(CO)(CO)CCc1ccc(CCCCCCCC[18F])cc1

Standard InChI:  InChI=1S/C19H32FNO2/c20-14-6-4-2-1-3-5-7-17-8-10-18(11-9-17)12-13-19(21,15-22)16-23/h8-11,22-23H,1-7,12-16,21H2/i20-1

Standard InChI Key:  SJOXDBRVMVOJDF-LRFGSCOBSA-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: 325.47

Molecular Weight (Monoisotopic): 325.2417

AlogP: 3.15

#Rotatable Bonds: 13

Polar Surface Area: 66.48

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.38

CX LogP: 3.52

CX LogD: 1.57

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.49

Np Likeness Score: 0.42

References

1. Shaikh RS, Schilson SS, Wagner S, Hermann S, Keul P, Levkau B, Schäfers M, Haufe G..  (2015)  Synthesis and evaluation of fluorinated fingolimod (FTY720) analogues for sphingosine-1-phosphate receptor molecular imaging by positron emission tomography.,  58  (8): [PMID:25826109] [10.1021/jm502021d]

Source

Source(1):

• Scientific Literature