(R,S)-anti-1-Amino-2-[18F]fluorocyclopentyl-1-carboxylic Acid

ID: ALA1253734

Chembl Id: CHEMBL1253734

PubChem CID: 46939102

Max Phase: Preclinical

Molecular Formula: C6H10FNO2

Molecular Weight: 147.15

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C6H10FNO2/c7-4-2-1-3-6(4,8)5(9)10/h4H,1-3,8H2,(H,9,10)/t4-,6-/m0/s1/i7-1

Standard InChI Key:  FGMOLHMIOXUKET-LLKISHAUSA-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: 147.15

Molecular Weight (Monoisotopic): 147.0696

AlogP: 0.29

#Rotatable Bonds: 1

Polar Surface Area: 63.32

Molecular Species: ZWITTERION

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.22

CX Basic pKa: 8.65

CX LogP: -2.01

CX LogD: -2.03

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.56

Np Likeness Score: 0.87

References

1. Jarkas N, Voll RJ, Williams L, Camp VM, Goodman MM..  (2010)  (R,S)-anti-1-amino-2-[18F]fluorocyclopentyl-1-carboxylic acid: synthesis from racemic 2-benzyloxycyclopentanone and biological evaluation for brain tumor imaging with positron emission tomography.,  53  (18): [PMID:20718421] [10.1021/jm100841m]

Source

Source(1):

• Scientific Literature