N-(2-(diethylamino)-ethyl)-18F-5-fluoropicolinamide

ID: ALA2316578

PubChem CID: 71562884

Max Phase: Preclinical

Molecular Formula: C12H18FN3O

Molecular Weight: 239.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1ccc([18F])cn1

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

Standard InChI Key:  TWRNBUQZDSVURX-HSGWXFLFSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   11.8314   -3.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8303   -4.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5450   -4.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2614   -4.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2585   -3.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432   -3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9714   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6875   -3.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9683   -2.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4003   -3.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1163   -3.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8291   -3.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5452   -3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8260   -2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5389   -2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2580   -3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1154   -4.9723    0.0000 F   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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 13 16  1  0
  2 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: ┄

CX Basic pKa: 9.04

CX LogP: 1.09

CX LogD: -0.56

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -2.03

References

1. Liu H, Liu S, Miao Z, Deng Z, Shen B, Hong X, Cheng Z..  (2013)  Development of 18F-labeled picolinamide probes for PET imaging of malignant melanoma.,  56  (3): [PMID:23301672] [10.1021/jm301740k]

Source

Source(1):

• Scientific Literature