2-(pyridin-4-yl)-4-(3-(trifluoromethyl)piperazin-1-yl)pyrido[3,4-d]pyrimidine

ID: ALA4522021

PubChem CID: 90099478

Max Phase: Preclinical

Molecular Formula: C17H15F3N6

Molecular Weight: 360.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)C1CN(c2nc(-c3ccncc3)nc3cnccc23)CCN1

Standard InChI:  InChI=1S/C17H15F3N6/c18-17(19,20)14-10-26(8-7-23-14)16-12-3-6-22-9-13(12)24-15(25-16)11-1-4-21-5-2-11/h1-6,9,14,23H,7-8,10H2

Standard InChI Key:  NCWUWMQIMGPXQR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    9.4593   -8.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8817   -8.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1862   -6.9437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8817   -8.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410   -8.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668   -9.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0297  -10.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6074   -9.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3025   -8.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3040  -10.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4593   -8.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410   -8.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0289   -9.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6074  -10.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668   -7.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1850   -7.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1850   -9.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8921   -6.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8953   -5.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1926   -5.3175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4852   -5.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4803   -6.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6051   -5.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3107   -5.7368    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6094   -4.5073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3074   -4.9114    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 13  7  2  0
  1 16  2  0
  4  2  2  0
  5 12  1  0
  9 13  1  0
 10  7  1  0
 15  5  2  0
  4 17  1  0
  9  8  2  0
 14 10  2  0
 11  6  1  0
  6 12  2  0
 11  1  1  0
 16  2  1  0
  8 14  1  0
 16  3  1  0
  1 15  1  0
 17 11  2  0
  4  8  1  0
  3 18  1  0
  3 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4522021

   US11458138, Example 290

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: 360.34

Molecular Weight (Monoisotopic): 360.1310

AlogP: 2.43

#Rotatable Bonds: 2

Polar Surface Area: 66.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.94

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -1.23

References

1.  (2018)  6-6 Fused Bicyclic Heteroaryl Compounds and their Use as LATS Inhibitors, 

Source

Source(1):

• Patent Bioactivity Data