JNJ_6204

ID: ALA5081774

PubChem CID: 162760083

Max Phase: Preclinical

Molecular Formula: C19H17FN6O

Molecular Weight: 364.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  [2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ncc34)c2CO1

Standard InChI:  InChI=1S/C19H17FN6O/c1-19(2)10-26-15(9-27-19)16(12-5-6-21-18-13(12)8-23-24-18)17(25-26)14-4-3-11(20)7-22-14/h3-8H,9-10H2,1-2H3,(H,21,23,24)/i1D3,2D3

Standard InChI Key:  WZMIWVZGYMKUDV-WFGJKAKNSA-N

Molfile:  

C19H11D6FN6O
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   15.5708   -7.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1760   -6.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7628   -7.0687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -8.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1392   -9.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5524   -8.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1967   -9.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7593  -10.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884  -11.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510  -12.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8844  -13.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4553  -13.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8483  -14.2839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0766  -13.3494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5127  -11.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8928  -11.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2588   -7.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2265   -6.5512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6368   -7.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092   -9.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946   -9.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915   -7.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -7.7935    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -6.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8451   -6.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0077   -5.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8736   -4.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8340   -4.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5695   -5.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1326   -7.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5460   -6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3038   -8.9304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6957   -9.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 15  1  0
 12 16  1  0
 16  8  2  0
  7 17  1  0
 18 17  2  0
 18  3  1  0
 19 17  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 22 23  1  0
 24 22  1  0
 25 24  2  0
 19 25  1  0
  1 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  1 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  ISO  6  27   2  28   2  29   2  31   2  32   2  33   2
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.38

Molecular Weight (Monoisotopic): 364.1448

AlogP: 3.33

#Rotatable Bonds: 2

Polar Surface Area: 81.51

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.49

CX Basic pKa: 1.71

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.09

References

1. SGC Frankfurt.  (2022)  Data for DCP probe JNJ-6204,  [10.6019/CHEMBL5058645]

Source

Source(1):

• Donated Chemical Probes - SGC Frankfurt