ID: ALA447701

Max Phase: Preclinical

Molecular Formula: C5H8FNO2

Molecular Weight: 133.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@]1(C(=O)O)C[C@H]([18F])C1

Standard InChI:  InChI=1S/C5H8FNO2/c6-3-1-5(7,2-3)4(8)9/h3H,1-2,7H2,(H,8,9)/t3-,5+/i6-1

Standard InChI Key:  NTEDWGYJNHZKQW-CEUGNAKMSA-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

Properties

Molecular Weight: 133.12

Molecular Weight (Monoisotopic): 133.0539

AlogP: -0.10

#Rotatable Bonds: 1

Polar Surface Area: 63.32

Molecular Species: ZWITTERION

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.07

CX Basic pKa: 9.42

CX LogP: -2.91

CX LogD: -2.92

Aromatic Rings: 0

Heavy Atoms: 9

QED Weighted: 0.52

Np Likeness Score: 0.62

References

1. Yu W, Williams L, Camp VM, Malveaux E, Olson JJ, Goodman MM..  (2009)  Stereoselective synthesis and biological evaluation of syn-1-amino-3-[18F]fluorocyclobutyl-1-carboxylic acid as a potential positron emission tomography brain tumor imaging agent.,  17  (5): [PMID:19216081] [10.1016/j.bmc.2009.01.032]

2. Yu W, Williams L, Camp VM, Olson JJ, Goodman MM..  (2010)  Synthesis and biological evaluation of anti-1-amino-2-[18F]fluoro-cyclobutyl-1-carboxylic acid (anti-2-[18F]FACBC) in rat 9L gliosarcoma.,  20  (7): [PMID:20207538] [10.1016/j.bmcl.2010.02.048]

Source

Source(1):

• Scientific Literature