N-(4-Chloro-3-[11C]methoxyphenyl)-2-picolinamide

ID: ALA2425484

PubChem CID: 73346197

Max Phase: Preclinical

Molecular Formula: C13H11ClN2O2

Molecular Weight: 262.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [11CH3]Oc1cc(NC(=O)c2ccccn2)ccc1Cl

Standard InChI:  InChI=1S/C13H11ClN2O2/c1-18-12-8-9(5-6-10(12)14)16-13(17)11-4-2-3-7-15-11/h2-8H,1H3,(H,16,17)/i1-1

Standard InChI Key:  ARYUXFNGXHNNDM-BJUDXGSMSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2076  -10.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924  -11.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814  -10.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -9.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924   -9.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -9.8577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9227  -11.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9227  -11.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6338  -10.6822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3490  -11.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0641  -10.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7793  -11.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7793  -11.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0641  -12.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3490  -11.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4903  -10.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4903  -12.3313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2050  -11.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
  7  8  2  0
  7  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 12 16  1  0
 13 17  1  0
  9 10  1  0
 16 18  1  0
M  ISO  1  18  11
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: 262.70

Molecular Weight (Monoisotopic): 262.0509

AlogP: 3.00

#Rotatable Bonds: 3

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.49

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.93

Np Likeness Score: -2.07

References

1. Kil KE, Zhang Z, Jokivarsi K, Gong C, Choi JK, Kura S, Brownell AL..  (2013)  Radiosynthesis of N-(4-chloro-3-[(11)C]methoxyphenyl)-2-picolinamide ([(11)C]ML128) as a PET radiotracer for metabotropic glutamate receptor subtype 4 (mGlu4).,  21  (19): [PMID:23978356] [10.1016/j.bmc.2013.07.046]

Source

Source(1):

• Scientific Literature