[18F]-methyl 2-(4-(2-fluoroethoxy)benzamido)acetate

ID: ALA2236112

PubChem CID: 46843025

Max Phase: Preclinical

Molecular Formula: C12H14FNO4

Molecular Weight: 255.24

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H14FNO4/c1-17-11(15)8-14-12(16)9-2-4-10(5-3-9)18-7-6-13/h2-5H,6-8H2,1H3,(H,14,16)/i13-1

Standard InChI Key:  JLSMEVZJDOGBNG-HSGWXFLFSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   10.6675   -3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663   -4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744   -4.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0840   -4.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0812   -3.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3726   -2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3701   -1.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0766   -1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7856   -1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4920   -1.5658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3742   -5.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6664   -5.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818   -5.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7896   -5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4972   -5.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4970   -6.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2050   -5.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9126   -5.6620    0.0000 C   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
 17 18  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: 255.24

Molecular Weight (Monoisotopic): 255.0907

AlogP: 0.94

#Rotatable Bonds: 6

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.71

CX LogD: 0.71

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -1.11

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