[18F]-2-Amino-2-[4-(6-fluorohexyl)phenethyl]propane-1,3-diol

ID: ALA3422555

Chembl Id: CHEMBL3422555

PubChem CID: 118735722

Max Phase: Preclinical

Molecular Formula: C17H28FNO2

Molecular Weight: 297.41

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H28FNO2/c18-12-4-2-1-3-5-15-6-8-16(9-7-15)10-11-17(19,13-20)14-21/h6-9,20-21H,1-5,10-14,19H2/i18-1

Standard InChI Key:  XNCCBNKVLGOPEL-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: 297.41

Molecular Weight (Monoisotopic): 297.2104

AlogP: 2.37

#Rotatable Bonds: 11

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: 2.63

CX LogD: 0.68

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.55

Np Likeness Score: 0.46

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