US9303033, E19, Table 33A, Compound 128

ID: ALA4112734

Chembl Id: CHEMBL4112734

PubChem CID: 137662358

Max Phase: Preclinical

Molecular Formula: C20H20N8O2

Molecular Weight: 404.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1

Standard InChI:  InChI=1S/C20H20N8O2/c1-11(12-5-3-2-4-6-12)22-18-25-16-13(9-15-17(29)26-20(30)24-15)10-21-28(16)19(27-18)23-14-7-8-14/h2-6,9-11,14H,7-8H2,1H3,(H2,22,23,25,27)(H2,24,26,29,30)/b15-9-/t11-/m1/s1

Standard InChI Key:  QLPJGJKEKMNXSN-PDICVPPASA-N

Alternative Forms

1. Parent:

   

   ALA4112734

   ---

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: 404.43

Molecular Weight (Monoisotopic): 404.1709

AlogP: 2.05

#Rotatable Bonds: 6

Polar Surface Area: 125.34

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.24

CX Basic pKa: 2.28

CX LogP: 1.59

CX LogD: 1.21

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -1.09

References

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

Source

Source(1):

• BindingDB Database