JNJ_54119936

ID: ALA4802042

PubChem CID: 162677478

Max Phase: Preclinical

Molecular Formula: C34H33ClN4O3

Molecular Weight: 581.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1

Standard InChI:  InChI=1S/C34H33ClN4O3/c1-23(40)38-19-15-26(16-20-38)34(41,25-7-4-3-5-8-25)27-11-14-31-29(22-27)32(35)30(33(37-31)42-2)21-24-9-12-28(13-10-24)39-18-6-17-36-39/h3-14,17-18,22,26,41H,15-16,19-21H2,1-2H3/t34-/m1/s1

Standard InChI Key:  QBIGUDRHHJTXKG-UUWRZZSWSA-N

Molfile:  

C34H33ClN4O3
     RDKit          2D

 42 47  0  0  1  0  0  0  0  0999 V2000
   10.9950   -9.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4601   -8.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9197   -9.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9197  -11.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4638  -11.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9950  -11.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3810   -8.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8468   -9.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8505  -11.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3914  -11.9633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3810   -6.8645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.3147  -11.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3147  -13.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3110   -8.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8135   -9.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3148   -8.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7340   -9.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6573  -11.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1653  -12.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7365  -11.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1215  -12.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2981  -13.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9512  -14.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7961  -12.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6652  -11.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5308   -8.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666   -9.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854   -7.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -7.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532   -5.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -4.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6811   -4.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5344   -5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666  -11.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6025  -11.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383  -11.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -9.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024   -8.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -7.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741  -11.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741  -13.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786  -10.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  7 11  1  0
  9 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 18 21  1  0
 22 21  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 26  1  1  0
 26 27  1  0
 26 28  1  0
 29 28  2  0
 30 29  1  0
 31 30  2  0
 32 31  1  0
 33 32  2  0
 28 33  1  0
 27 34  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 27 38  1  0
 26 39  1  1
 36 40  1  0
 40 41  2  0
 40 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4802042

   JNJ-54119936

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: 581.12

Molecular Weight (Monoisotopic): 580.2241

AlogP: 6.17

#Rotatable Bonds: 7

Polar Surface Area: 80.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.14

CX Basic pKa: 1.92

CX LogP: 5.87

CX LogD: 5.87

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -1.23

References

1. SGC Frankfurt.  (2021)  Data for DCP probe JNJ-54119936,  [10.6019/CHEMBL4800728]

2. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

3. EUbOPEN.  (2023)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library,  [10.6019/CHEMBL5308504]

Source

Source(2):

• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library