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

ID: ALA4878176

PubChem CID: 155191098

Max Phase: Preclinical

Molecular Formula: C25H25F2N7O

Molecular Weight: 477.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(F)c1nc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C2CC2)ccc1F

Standard InChI:  InChI=1S/C25H25F2N7O/c1-25(2,27)21-19(26)7-8-20(31-21)34-22-18(23(35)33(34)17-5-6-17)13-29-24(32-22)30-16-4-3-15-12-28-10-9-14(15)11-16/h3-4,7-8,11,13,17,28H,5-6,9-10,12H2,1-2H3,(H,29,30,32)

Standard InChI Key:  PEFHEJYZHSANJF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   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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   15.0938   -9.6057    0.0000 N   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
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   16.8837  -10.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 18  1  0
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  3 20  1  0
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 25 30  1  0
 30 31  1  0
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 30 33  1  0
 34 22  1  0
 35 34  1  0
 22 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878176

   ---

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: 477.52

Molecular Weight (Monoisotopic): 477.2089

AlogP: 4.05

#Rotatable Bonds: 5

Polar Surface Area: 89.66

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.69

CX Basic pKa: 9.10

CX LogP: 3.31

CX LogD: 1.61

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: -1.05

References

1.  (2020)  Heterocyclic compounds and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data