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

ID: ALA4476521

PubChem CID: 135368380

Max Phase: Preclinical

Molecular Formula: C17H15F3N6

Molecular Weight: 360.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)[C@@H]1CN(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/t14-/m0/s1

Standard InChI Key:  NCWUWMQIMGPXQR-AWEZNQCLSA-N

Molfile:  

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.5018  -11.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9241  -11.0904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287   -9.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9241  -11.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0835  -11.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093  -12.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6499  -12.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018  -11.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0835  -11.9032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093  -10.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2275  -10.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2275  -12.3096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6563  -13.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812  -13.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0970  -13.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0834  -12.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3580  -11.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9346   -9.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9378   -8.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2351   -8.2437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5276   -8.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228   -9.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219   -8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8259   -7.4192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1122   -8.6416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392   -7.6519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  4  2  2  0
  5  9  1  0
 10  5  2  0
  4 12  1  0
  8  6  1  0
  6  9  2  0
  8  1  1  0
 11  2  1  0
 11  3  1  0
  1 10  1  0
 12  8  2  0
  4  7  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  7  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
 21 23  1  1
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476521

   ---

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