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

ID: ALA4877308

PubChem CID: 155191083

Max Phase: Preclinical

Molecular Formula: C23H25N7OS

Molecular Weight: 447.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1csc(C2CC2)n1

Standard InChI:  InChI=1S/C23H25N7OS/c1-13(2)29-22(31)18-11-25-23(26-17-6-5-14-7-8-24-10-16(14)9-17)28-20(18)30(29)19-12-32-21(27-19)15-3-4-15/h5-6,9,11-13,15,24H,3-4,7-8,10H2,1-2H3,(H,25,26,28)

Standard InChI Key:  YIEKNMNDUPCROU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    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
   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
   15.7970   -8.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3454   -9.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8662  -10.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3476  -10.6997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244  -10.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229   -9.6287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7849  -10.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1186  -11.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5978  -11.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  2  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
  9 14  1  0
 12  1  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 11 17  1  0
  5 18  1  0
 18 19  1  0
 20 19  1  0
  4 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
 18 25  1  0
 31 30  1  0
 32 31  1  0
 30 32  1  0
 28 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877308

   ---

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: 447.57

Molecular Weight (Monoisotopic): 447.1841

AlogP: 3.89

#Rotatable Bonds: 5

Polar Surface Area: 89.66

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.84

CX Basic pKa: 9.03

CX LogP: 3.21

CX LogD: 1.57

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.06

References

1.  (2020)  Heterocyclic compounds and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data