US9303033, I19, Table 33A, Compound 132

ID: ALA3900029

Chembl Id: CHEMBL3900029

PubChem CID: 137303199

Max Phase: Preclinical

Molecular Formula: C21H22N8O4

Molecular Weight: 450.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c(OC)c1

Standard InChI:  InChI=1S/C21H22N8O4/c1-32-14-6-3-11(16(8-14)33-2)9-22-19-26-17-12(7-15-18(30)27-21(31)25-15)10-23-29(17)20(28-19)24-13-4-5-13/h3,6-8,10,13H,4-5,9H2,1-2H3,(H2,22,24,26,28)(H2,25,27,30,31)/b15-7-

Standard InChI Key:  LYUKDNJSFUXQLZ-CHHVJCJISA-N

Alternative Forms

1. Parent:

   

   ALA3900029

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 450.46

Molecular Weight (Monoisotopic): 450.1764

AlogP: 1.51

#Rotatable Bonds: 8

Polar Surface Area: 143.80

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.24

CX Basic pKa: 2.25

CX LogP: 0.85

CX LogD: 0.47

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: -0.99

References

1.  (2016)  Pyrazolopyrimidines and related heterocycles as CK2 inhibitors, 

Source

Source(1):

• BindingDB Database