1-(6-(2-ethyl-3-oxo-6-((1,2,3,4-tetrahydroisoquinolin-6-yl)amino)-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)pyridin-2-yl)cyclopropane-1-carbonitrile

ID: ALA4878169

PubChem CID: 155191080

Max Phase: Preclinical

Molecular Formula: C25H24N8O

Molecular Weight: 452.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2(C#N)CC2)n1

Standard InChI:  InChI=1S/C25H24N8O/c1-2-32-23(34)19-14-28-24(29-18-7-6-17-13-27-11-8-16(17)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,2,8-11,13H2,1H3,(H,28,29,31)

Standard InChI Key:  FPQGOOJFBPSPIZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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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
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   16.5130  -12.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878169

   ---

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: 452.52

Molecular Weight (Monoisotopic): 452.2073

AlogP: 2.94

#Rotatable Bonds: 5

Polar Surface Area: 113.45

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.70

CX Basic pKa: 9.10

CX LogP: 2.75

CX LogD: 1.05

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -1.01

References

1.  (2020)  Heterocyclic compounds and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data