N-propyl-2-(3-(trifluoromethyl)-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-amine

ID: ALA4565580

PubChem CID: 135368409

Max Phase: Preclinical

Molecular Formula: C14H13F3N6

Molecular Weight: 322.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCNc1nc(-c2c[nH]nc2C(F)(F)F)nc2cnccc12

Standard InChI:  InChI=1S/C14H13F3N6/c1-2-4-19-12-8-3-5-18-7-10(8)21-13(22-12)9-6-20-23-11(9)14(15,16)17/h3,5-7H,2,4H2,1H3,(H,20,23)(H,19,21,22)

Standard InChI Key:  GTDNROOVOBKLDL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.8813  -11.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016  -14.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6943  -14.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4943  -15.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486  -12.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475  -13.6965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596  -14.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578  -12.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706  -12.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713  -13.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840  -14.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923  -13.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875  -12.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784  -12.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741  -11.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409  -13.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8975  -14.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034  -12.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2782  -12.6975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911  -12.4161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138  -12.1629    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922  -11.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2967  -11.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4 17  1  0
 16  2  1  0
  5  6  2  0
  6  7  1  0
  7 10  2  0
  9  8  2  0
  8  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 12  2  1  0
 16 17  2  0
 15  1  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  1 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4565580

   ---

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: 322.29

Molecular Weight (Monoisotopic): 322.1154

AlogP: 3.26

#Rotatable Bonds: 4

Polar Surface Area: 79.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.69

CX Basic pKa: 2.20

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -1.75

References

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

Source

Source(1):

• Patent Bioactivity Data