2-ethyl-1-(6-(1-(fluoromethyl)cyclopropyl)pyridin-2-yl)-6-((1,2,3,4-tetrahydroisoquinolin-7-yl)amino)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one

ID: ALA4861984

PubChem CID: 155191105

Max Phase: Preclinical

Molecular Formula: C25H26FN7O

Molecular Weight: 459.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C2(CF)CC2)n1

Standard InChI:  InChI=1S/C25H26FN7O/c1-2-32-23(34)19-14-28-24(29-18-7-6-16-8-11-27-13-17(16)12-18)31-22(19)33(32)21-5-3-4-20(30-21)25(15-26)9-10-25/h3-7,12,14,27H,2,8-11,13,15H2,1H3,(H,28,29,31)

Standard InChI Key:  YVRLUSKQZXJUMY-UHFFFAOYSA-N

Molfile:  

 
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   14.3237   -6.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4861984

   ---

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: 459.53

Molecular Weight (Monoisotopic): 459.2183

AlogP: 3.39

#Rotatable Bonds: 6

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: 12.85

CX Basic pKa: 9.03

CX LogP: 3.28

CX LogD: 1.65

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -0.95

References

1.  (2020)  Heterocyclic compounds and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data