o-methyl-[3-3-[18F]fluoropropyl-]tyrosine

ID: ALA394319

PubChem CID: 44439373

Max Phase: Preclinical

Molecular Formula: C13H18FNO3

Molecular Weight: 255.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CC(N)C(=O)O)cc1CCC[18F]

Standard InChI:  InChI=1S/C13H18FNO3/c1-18-12-5-4-9(8-11(15)13(16)17)7-10(12)3-2-6-14/h4-5,7,11H,2-3,6,8,15H2,1H3,(H,16,17)/i14-1

Standard InChI Key:  RZVBRZHTDSVYNE-UMSOTBISSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    9.3277    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3266    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0414   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7578    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7550    1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0396    1.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6111   -0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963   -1.2595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253   -1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3279   -2.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0434   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4679    1.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730   -0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1868    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9019   -0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6157    0.3943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4648    2.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  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
  7  8  1  0
 16 17  1  0
 13 18  1  0
M  ISO  1  17  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: 255.29

Molecular Weight (Monoisotopic): 255.1271

AlogP: 1.55

#Rotatable Bonds: 7

Polar Surface Area: 72.55

Molecular Species: ZWITTERION

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.41

CX Basic pKa: 9.47

CX LogP: -0.49

CX LogD: -0.49

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: 0.35

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