1-(4-(tert-butyl)-5-chlorothiazol-2-yl)-2-isopropyl-6-((1,2,3,4-tetrahydroisoquinolin-7-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-3(2H)-one

ID: ALA4858594

PubChem CID: 155203153

Max Phase: Preclinical

Molecular Formula: C24H28ClN7OS

Molecular Weight: 498.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1nc(C(C)(C)C)c(Cl)s1

Standard InChI:  InChI=1S/C24H28ClN7OS/c1-13(2)31-21(33)17-12-27-22(28-16-7-6-14-8-9-26-11-15(14)10-16)30-20(17)32(31)23-29-18(19(25)34-23)24(3,4)5/h6-7,10,12-13,26H,8-9,11H2,1-5H3,(H,27,28,30)

Standard InChI Key:  AVFORASMUUZGJJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    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
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   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
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    7.6476   -7.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3476  -10.6997    0.0000 C   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 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7864  -10.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.3421  -11.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6317  -11.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0471  -11.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3380  -12.3322    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
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  9 14  1  0
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  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  2  0
 28 29  1  0
 29 25  1  0
 18 25  1  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4858594

   ---

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: 498.06

Molecular Weight (Monoisotopic): 497.1765

AlogP: 4.96

#Rotatable Bonds: 4

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: 12.83

CX Basic pKa: 9.03

CX LogP: 4.92

CX LogD: 3.28

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -1.09

References

1.  (2020)  Heterocyclic compounds and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data