JNJ_9350

ID: ALA5094181

Cas Number: 326923-09-5

PubChem CID: 3113005

Max Phase: Preclinical

Molecular Formula: C25H22N6O

Molecular Weight: 422.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCCn1ccnc1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1

Standard InChI:  InChI=1S/C25H22N6O/c32-25(27-12-7-14-30-15-13-26-18-30)22-17-24-28-21(19-8-3-1-4-9-19)16-23(31(24)29-22)20-10-5-2-6-11-20/h1-6,8-11,13,15-18H,7,12,14H2,(H,27,32)

Standard InChI Key:  RIGHCDSORZCRDE-UHFFFAOYSA-N

Molfile:  

C25H22N6O
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.0414   -8.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553   -7.9409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8639   -8.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8639  -10.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589  -11.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414  -10.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4166  -10.8987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4167   -8.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3763   -9.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589  -12.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8728  -13.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8713  -15.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4568  -16.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482  -15.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388  -13.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -7.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -8.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   -7.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   -6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -5.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -6.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0091   -9.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8255   -8.1588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4584   -8.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2748   -6.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9076   -6.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7240   -5.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3470   -5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6864   -3.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2730   -2.7375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0602   -3.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8255  -10.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  4  7  1  0
  3  8  2  0
  8  9  1  0
  9  7  2  0
  5 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 10 15  1  0
  1 16  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 16 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 27  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
 22 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5094181

   N-[3-(1H-imidazol-1-yl)propyl]-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide

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: 422.49

Molecular Weight (Monoisotopic): 422.1855

AlogP: 4.08

#Rotatable Bonds: 7

Polar Surface Area: 77.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.88

CX Basic pKa: 6.79

CX LogP: 3.68

CX LogD: 3.61

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.76

References

1. SGC Frankfurt.  (2022)  Data for DCP probe JNJ-9350,  [10.6019/CHEMBL5058647]

Source

Source(1):

• Donated Chemical Probes - SGC Frankfurt