rac-[18F]-2-Fluoro-4-(phosphonomethyl)pentanedioic Acid

ID: ALA2177505

Chembl Id: CHEMBL2177505

PubChem CID: 71460791

Max Phase: Preclinical

Molecular Formula: C6H10FO7P

Molecular Weight: 244.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C([18F])CC(CP(=O)(O)O)C(=O)O

Standard InChI:  InChI=1S/C6H10FO7P/c7-4(6(10)11)1-3(5(8)9)2-15(12,13)14/h3-4H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14)/i7-1

Standard InChI Key:  SJIJEWUUIKDXIM-JZRMKITLSA-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: 244.11

Molecular Weight (Monoisotopic): 244.0148

AlogP: -0.32

#Rotatable Bonds: 6

Polar Surface Area: 132.13

Molecular Species: ACID

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.79

CX Basic pKa: ┄

CX LogP: -1.33

CX LogD: -10.00

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.47

Np Likeness Score: 0.20

References

1. Graham K, Lesche R, Gromov AV, Böhnke N, Schäfer M, Hassfeld J, Dinkelborg L, Kettschau G..  (2012)  Radiofluorinated derivatives of 2-(phosphonomethyl)pentanedioic acid as inhibitors of prostate specific membrane antigen (PSMA) for the imaging of prostate cancer.,  55  (22): [PMID:23025786] [10.1021/jm300710j]

Source

Source(1):

• Scientific Literature