[18F]-4-(5-(1-((4-fluoro-3,5-dimethylpyridin-2-yl)methyl)-1H-1,2,3-triazol-4-yl)-3-phenylisoxazol-4-yl)benzenesulfonamide

ID: ALA4540374

PubChem CID: 58758110

Max Phase: Preclinical

Molecular Formula: C25H21FN6O3S

Molecular Weight: 504.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnc(Cn2cc(-c3onc(-c4ccccc4)c3-c3ccc(S(N)(=O)=O)cc3)nn2)c(C)c1[18F]

Standard InChI:  InChI=1S/C25H21FN6O3S/c1-15-12-28-20(16(2)23(15)26)13-32-14-21(29-31-32)25-22(17-8-10-19(11-9-17)36(27,33)34)24(30-35-25)18-6-4-3-5-7-18/h3-12,14H,13H2,1-2H3,(H2,27,33,34)/i26-1

Standard InChI Key:  SHJNUGUJSPNKHU-KPVNRNJOSA-N

Molfile:  

 
     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   11.3334   -8.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6276   -8.7662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3379   -9.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8954   -6.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7125   -6.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669   -5.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040   -4.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6452   -5.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7441   -5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045   -5.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0663   -5.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8148   -4.3212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977   -4.3202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8432   -5.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4512   -4.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2262   -5.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8339   -4.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6653   -3.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836   -3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2793   -4.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2726   -3.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3937   -5.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6106   -4.7705    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1921   -6.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558   -7.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3346   -8.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1483   -8.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -7.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -6.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2965   -9.5158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142   -6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011   -6.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -7.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515   -8.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686   -8.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7460   -7.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  6  9  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 16 22  1  0
 17 23  1  0
  5 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27  2  1  0
  2 30  1  0
  4 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  ISO  1  23  18
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 504.55

Molecular Weight (Monoisotopic): 504.1380

AlogP: 4.11

#Rotatable Bonds: 6

Polar Surface Area: 129.79

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.01

CX Basic pKa: 5.16

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.53

References

1. Bosc D, Camberlein V, Gealageas R, Castillo-Aguilera O, Deprez B, Deprez-Poulain R..  (2020)  Kinetic Target-Guided Synthesis: Reaching the Age of Maturity.,  63  (8): [PMID:31820982] [10.1021/acs.jmedchem.9b01183]

Source

Source(1):

• Scientific Literature