1-(6-(6-(1,1-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-ethyl-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)pyridin-2-yl)cyclopropanecarbonitrile

ID: ALA4878479

PubChem CID: 155191113

Max Phase: Preclinical

Molecular Formula: C27H28N8O

Molecular Weight: 480.58

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H28N8O/c1-4-34-24(36)19-15-29-25(31-18-8-9-20-17(14-18)10-13-30-26(20,2)3)33-23(19)35(34)22-7-5-6-21(32-22)27(16-28)11-12-27/h5-9,14-15,30H,4,10-13H2,1-3H3,(H,29,31,33)

Standard InChI Key:  AXYMRTHZFJYJIV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4878479

   ---

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: 480.58

Molecular Weight (Monoisotopic): 480.2386

AlogP: 3.68

#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: 12.69

CX Basic pKa: 9.27

CX LogP: 3.24

CX LogD: 1.37

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -0.67

References

1.  (2020)  Heterocyclic compounds and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data