1-(5-fluoro-6-(2-hydroxypropan-2-yl)pyridin-2-yl)-2-isopropyl-6-((1,2,3,4-tetrahydroisoquinolin-7-yl)amino)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one

ID: ALA4877216

PubChem CID: 155191047

Max Phase: Preclinical

Molecular Formula: C25H28FN7O2

Molecular Weight: 477.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccc(F)c(C(C)(C)O)n1

Standard InChI:  InChI=1S/C25H28FN7O2/c1-14(2)32-23(34)18-13-28-24(29-17-6-5-15-9-10-27-12-16(15)11-17)31-22(18)33(32)20-8-7-19(26)21(30-20)25(3,4)35/h5-8,11,13-14,27,35H,9-10,12H2,1-4H3,(H,28,29,31)

Standard InChI Key:  MYDBFFMSHMOUEC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   16.0960  -10.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6717  -10.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3081  -11.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8838  -10.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3039  -10.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3535   -7.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8974   -7.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6054   -7.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3137   -7.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3137   -8.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6080   -8.7664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8974   -8.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1893   -8.7728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4813   -8.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730   -8.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0644   -8.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0644   -7.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7704   -7.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4813   -7.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6476   -7.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6476   -8.3656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560   -8.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0897   -8.6013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771   -7.9434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1116   -7.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3237   -6.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3018   -9.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938   -9.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7238  -10.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9369  -10.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7225   -9.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3942   -7.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8086   -7.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9364  -11.7637    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7970   -8.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
 12 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 14 19  1  0
 17  6  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 16 22  1  0
 10 23  1  0
 23 24  1  0
 25 24  1  0
  9 25  1  0
 25 26  2  0
 27 23  1  0
 28 27  2  0
  5 28  1  0
 29  5  2  0
 30 29  1  0
 31 30  2  0
 27 31  1  0
 24 32  1  0
 32 33  1  0
 29 34  1  0
 32 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877216

   ---

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: 477.54

Molecular Weight (Monoisotopic): 477.2289

AlogP: 3.31

#Rotatable Bonds: 5

Polar Surface Area: 109.89

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.78

CX Basic pKa: 9.03

CX LogP: 2.77

CX LogD: 1.13

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -1.01

References

1.  (2020)  Heterocyclic compounds and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data