[18F]-2-(4-(2-fluoroethoxy)benzamido)acetic acid

ID: ALA2236111

PubChem CID: 76333414

Max Phase: Preclinical

Molecular Formula: C11H12FNO4

Molecular Weight: 241.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CNC(=O)c1ccc(OCC[18F])cc1

Standard InChI:  InChI=1S/C11H12FNO4/c12-5-6-17-9-3-1-8(2-4-9)11(16)13-7-10(14)15/h1-4H,5-7H2,(H,13,16)(H,14,15)/i12-1

Standard InChI Key:  SCSQOYXJIKREIZ-DWSYCVKZSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   18.3854   -3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3842   -4.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0923   -5.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8019   -4.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7991   -3.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0905   -3.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0881   -2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7945   -2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5035   -2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2100   -2.1643    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0921   -5.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3843   -6.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7997   -6.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5075   -5.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2151   -6.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2149   -7.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9229   -5.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
M  ISO  1  10  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: 241.22

Molecular Weight (Monoisotopic): 241.0750

AlogP: 0.85

#Rotatable Bonds: 6

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.12

CX Basic pKa: ┄

CX LogP: 0.57

CX LogD: -2.89

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.77

Np Likeness Score: -0.92

References

1. He Y, Xu J, Liu H, Feng M, Wang X, Ding R, Qi C, Chen Y, Li F, Zhu Z, Dang Y, Wang M, Xie Y.  (2012)  Synthesis of 2-R1-2-(4-(2-fluoroethoxy)benzamido)acetate as potential PET imaging agents,  21  (6): [10.1007/s00044-011-9577-5]

Source

Source(1):

• Scientific Literature