3-(5-ethyl-2-((S)-piperidin-3-ylamino)pyrimidin-4-yl)-1H-pyrazolo[3,4-b]pyridine-6-carbonitrile

ID: ALA4780149

PubChem CID: 145444278

Max Phase: Preclinical

Molecular Formula: C18H20N8

Molecular Weight: 348.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2nc(C#N)ccc12

Standard InChI:  InChI=1S/C18H20N8/c1-2-11-9-21-18(23-13-4-3-7-20-10-13)24-15(11)16-14-6-5-12(8-19)22-17(14)26-25-16/h5-6,9,13,20H,2-4,7,10H2,1H3,(H,21,23,24)(H,22,25,26)/t13-/m0/s1

Standard InChI Key:  RNEYCMVMZFAUCY-ZDUSSCGKSA-N

Molfile:  

 
     RDKit          2D

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   41.0206   -1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0194   -2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7339   -3.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7320   -1.4072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4469   -1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4518   -2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2389   -2.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7205   -2.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.2310   -1.5564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.3071   -1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5928   -0.9960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.4969   -3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9470   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2058   -5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0140   -5.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.5630   -4.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3013   -3.8355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.1397   -4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5910   -4.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3711   -4.7791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.6331   -5.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0851   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3442   -6.9548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.1518   -7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6999   -6.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.4404   -5.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
 10 11  3  0
  1 10  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  7 12  1  0
 13 18  1  0
 18 19  1  0
 16 20  1  0
 21 20  1  1
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4780149

   ---

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: 348.41

Molecular Weight (Monoisotopic): 348.1811

AlogP: 2.01

#Rotatable Bonds: 4

Polar Surface Area: 115.20

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.50

CX Basic pKa: 9.38

CX LogP: 2.17

CX LogD: 0.40

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -1.09

References

1.  (2019)  Inhibitors of cyclin-dependent kinase 7 (cdk7), 

Source

Source(1):

• Patent Bioactivity Data