3,3,3-trifluoro-2-methyl-2-{[2-(pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino}propan-1-ol

ID: ALA4514630

PubChem CID: 135368485

Max Phase: Preclinical

Molecular Formula: C16H14F3N5O

Molecular Weight: 349.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(CO)(Nc1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F

Standard InChI:  InChI=1S/C16H14F3N5O/c1-15(9-25,16(17,18)19)24-14-11-4-7-21-8-12(11)22-13(23-14)10-2-5-20-6-3-10/h2-8,25H,9H2,1H3,(H,22,23,24)

Standard InChI Key:  IJPRRFQGFGXIFM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2846  -11.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674  -11.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8760  -11.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347  -12.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335  -13.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457  -14.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439  -12.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567  -12.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574  -13.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701  -14.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783  -13.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736  -12.8541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645  -12.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918  -14.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900  -14.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9026  -15.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6139  -14.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6080  -14.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949  -13.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602  -11.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4610  -10.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1655   -9.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932  -10.5018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932  -11.9173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1017  -11.2096    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 13 20  1  0
 20  2  1  0
  2 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514630

   ---

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: 349.32

Molecular Weight (Monoisotopic): 349.1150

AlogP: 2.81

#Rotatable Bonds: 4

Polar Surface Area: 83.82

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.33

CX Basic pKa: 3.30

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -1.00

References

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

Source

Source(1):

• Patent Bioactivity Data