US9303033, J19, Table 33A, Compound 133

ID: ALA3971190

Chembl Id: CHEMBL3971190

PubChem CID: 137317502

Max Phase: Preclinical

Molecular Formula: C20H19N9O3

Molecular Weight: 433.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1

Standard InChI:  InChI=1S/C20H19N9O3/c21-15(30)11-3-1-10(2-4-11)8-22-18-26-16-12(7-14-17(31)27-20(32)25-14)9-23-29(16)19(28-18)24-13-5-6-13/h1-4,7,9,13H,5-6,8H2,(H2,21,30)(H2,22,24,26,28)(H2,25,27,31,32)/b14-7-

Standard InChI Key:  OILYOYQMHXNKDS-AUWJEWJLSA-N

Alternative Forms

1. Parent:

   

   ALA3971190

   ---

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: 433.43

Molecular Weight (Monoisotopic): 433.1611

AlogP: 0.59

#Rotatable Bonds: 7

Polar Surface Area: 168.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.24

CX Basic pKa: 2.25

CX LogP: 0.02

CX LogD: -0.36

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.27

Np Likeness Score: -1.18

References

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

Source

Source(1):

• BindingDB Database