JNJ_0293

ID: ALA5087167

PubChem CID: 162760334

Max Phase: Preclinical

Molecular Formula: C20H19FN6O

Molecular Weight: 378.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc2c(-c3c(-c4ccc(F)cn4)nn4c3COC(C)(C)C4)ccnc2n1

Standard InChI:  InChI=1S/C20H19FN6O/c1-20(2)11-27-16(10-28-20)17(18(24-27)15-5-4-12(21)8-23-15)13-6-7-22-19-14(13)9-26(3)25-19/h4-9H,10-11H2,1-3H3

Standard InChI Key:  MNCAUYFDXJSKPL-UHFFFAOYSA-N

Molfile:  

C20H19FN6O
     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
   17.0926   -6.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5291   -6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3487   -4.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1301   -5.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7209   -6.0296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7107   -7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1096   -8.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5188   -7.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1655   -8.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7359   -9.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1671  -10.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7375  -11.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8767  -12.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4456  -12.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8426  -13.2443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0662  -12.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4947  -10.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8752  -10.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6302  -12.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209   -6.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1821   -5.5198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5988   -6.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   -8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -8.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -6.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -6.7996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -5.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8001   -5.4107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  2  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 18 17  2  0
 14 18  1  0
 18 10  1  0
 16 19  1  0
  9 20  1  0
 21 20  2  0
 21  5  1  0
 22 20  1  0
 23 22  2  0
 24 23  1  0
 25 24  2  0
 25 26  1  0
 27 25  1  0
 28 27  2  0
 22 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5087167

   ---

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: 378.41

Molecular Weight (Monoisotopic): 378.1604

AlogP: 3.34

#Rotatable Bonds: 2

Polar Surface Area: 70.65

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.72

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -0.82

References

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

Source

Source(1):

• Donated Chemical Probes - SGC Frankfurt