[18F]2-Fluoro-N-[2-(diethylamino)ethyl]isonicotinamide

ID: ALA550357

PubChem CID: 44249527

Max Phase: Preclinical

Molecular Formula: C12H18FN3O

Molecular Weight: 239.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1ccnc([18F])c1

Standard InChI:  InChI=1S/C12H18FN3O/c1-3-16(4-2)8-7-15-12(17)10-5-6-14-11(13)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,17)/i13-1

Standard InChI Key:  IEEJYKAJNFSWNE-HSGWXFLFSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0421    0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -0.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -1.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    0.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796   -1.9255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    0.9323    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  2  0
  4  5  1  0
  8 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  1  0
  5  7  1  0
 13 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
  1 17  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: 239.29

Molecular Weight (Monoisotopic): 239.1434

AlogP: 1.29

#Rotatable Bonds: 6

Polar Surface Area: 45.23

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.53

CX Basic pKa: 9.04

CX LogP: 1.10

CX LogD: -0.55

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: -2.08

References

1. Greguric I, Taylor SR, Denoyer D, Ballantyne P, Berghofer P, Roselt P, Pham TQ, Mattner F, Bourdier T, Neels OC, Dorow DS, Loc'h C, Hicks RJ, Katsifis A..  (2009)  Discovery of [18F]N-(2-(diethylamino)ethyl)-6-fluoronicotinamide: a melanoma positron emission tomography imaging radiotracer with high tumor to body contrast ratio and rapid renal clearance.,  52  (17): [PMID:19691348] [10.1021/jm9008423]

Source

Source(1):

• Scientific Literature