3-(2-[18F]fluoroethyl)tyrosine

ID: ALA239567

PubChem CID: 44439370

Max Phase: Preclinical

Molecular Formula: C11H14FNO3

Molecular Weight: 227.24

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-(2-[18F]Fluoroethyl)Tyrosine | CHEMBL239567|SCHEMBL14461290|3-(2-[18F]fluoroethyl)tyrosine

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

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.2181    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    1.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9347   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495   -1.6345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -2.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -1.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    1.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -0.3943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  1  0
  2  3  1  0
  5  6  2  0
 10 11  1  0
 10 12  2  0
  6  1  1  0
  5 13  1  0
  1  2  2  0
  4 14  1  0
  2  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
M  ISO  1  16  18
M  END

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: 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: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

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