ID: ALA239567

Max Phase: Preclinical

Molecular Formula: C11H14FNO3

Molecular Weight: 227.24

Molecule Type: Small molecule

Representations

Synonyms (1): 3-(2-[18F]Fluoroethyl)Tyrosine
Synonyms from Alternative Forms(1):

Canonical SMILES:  NC(Cc1ccc(O)c(CC[18F])c1)C(=O)O

Standard InChI:  InChI=1S/C11H14FNO3/c12-4-3-8-5-7(1-2-10(8)14)6-9(13)11(15)16/h1-2,5,9,14H,3-4,6,13H2,(H,15,16)/i12-1

Standard InChI Key:  CZMWTWQTHUOMAN-DWSYCVKZSA-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: 227.24

Molecular Weight (Monoisotopic): 227.0958

AlogP: 0.86

#Rotatable Bonds: 5

Polar Surface Area: 83.55

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.24

CX Basic pKa: 9.25

CX LogP: -1.08

CX LogD: -1.08

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.70

Np Likeness Score: 0.84

References

1. Moon BS, Lee TS, Lee KC, An GI, Cheon GJ, Lim SM, Choi CW, Chi DY, Chun KS..  (2007)  Syntheses of F-18 labeled fluoroalkyltyrosine derivatives and their biological evaluation in rat bearing 9L tumor.,  17  (1): [PMID:17035015] [10.1016/j.bmcl.2006.09.063]

Source

Source(1):

• Scientific Literature