US9303033, X18, Table 33A, Compound 121

ID: ALA3968807

Chembl Id: CHEMBL3968807

PubChem CID: 137304501

Max Phase: Preclinical

Molecular Formula: C19H19N9O2

Molecular Weight: 405.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCCc4ccccn4)nc23)N1

Standard InChI:  InChI=1S/C19H19N9O2/c29-16-14(24-19(30)26-16)9-11-10-22-28-15(11)25-17(27-18(28)23-13-4-5-13)21-8-6-12-3-1-2-7-20-12/h1-3,7,9-10,13H,4-6,8H2,(H2,21,23,25,27)(H2,24,26,29,30)/b14-9-

Standard InChI Key:  JYZOWQBBPNLCQG-ZROIWOOFSA-N

Alternative Forms

1. Parent:

   

   ALA3968807

   ---

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: 405.42

Molecular Weight (Monoisotopic): 405.1662

AlogP: 0.93

#Rotatable Bonds: 7

Polar Surface Area: 138.23

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.25

CX Basic pKa: 5.41

CX LogP: 0.15

CX LogD: -0.11

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -1.44

References

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

Source

Source(1):

• BindingDB Database