[18F]-N-(4-fluorobutyl)ethacrynic amide

ID: ALA2030433

Chembl Id: CHEMBL2030433

PubChem CID: 51347515

Max Phase: Preclinical

Molecular Formula: C17H20Cl2FNO3

Molecular Weight: 376.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(CC)C(=O)c1ccc(OCC(=O)NCCCC[18F])c(Cl)c1Cl

Standard InChI:  InChI=1S/C17H20Cl2FNO3/c1-3-11(2)17(23)12-6-7-13(16(19)15(12)18)24-10-14(22)21-9-5-4-8-20/h6-7H,2-5,8-10H2,1H3,(H,21,22)/i20-1

Standard InChI Key:  AIJLESNRNUBGIJ-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: 376.26

Molecular Weight (Monoisotopic): 375.0804

AlogP: 4.39

#Rotatable Bonds: 10

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.85

CX Basic pKa: ┄

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.37

Np Likeness Score: -0.59

References

1. Huang HL, Yeh CN, Chang KW, Chen JT, Lin KJ, Chiang LW, Jeng KC, Wang WT, Lim KH, Chen CG, Lin KI, Huang YC, Lin WJ, Yen TC, Yu CS..  (2012)  Synthesis and evaluation of [18F]Fluorobutyl ethacrynic amide: a potential PET tracer for studying glutathione transferase.,  22  (12): [PMID:22607679] [10.1016/j.bmcl.2012.04.091]

Source

Source(1):

• Scientific Literature