US9303033, Y18, Table 33A, Compound 122

ID: ALA3895918

Chembl Id: CHEMBL3895918

PubChem CID: 136398238

Max Phase: Preclinical

Molecular Formula: C20H25N9O3

Molecular Weight: 439.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)[C@H]1CC[C@H](Nc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)CC1

Standard InChI:  InChI=1S/C20H25N9O3/c1-21-16(30)10-2-4-12(5-3-10)23-18-26-15-11(8-14-17(31)27-20(32)25-14)9-22-29(15)19(28-18)24-13-6-7-13/h8-10,12-13H,2-7H2,1H3,(H,21,30)(H2,23,24,26,28)(H2,25,27,31,32)/b14-8-/t10-,12-

Standard InChI Key:  MSNRSVUNGBPFCO-CLQUIVHVSA-N

Alternative Forms

1. Parent:

   

   ALA3895918

   ---

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: 439.48

Molecular Weight (Monoisotopic): 439.2080

AlogP: 0.60

#Rotatable Bonds: 6

Polar Surface Area: 154.44

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.24

CX Basic pKa: 2.27

CX LogP: -0.12

CX LogD: -0.50

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: -1.08

References

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

Source

Source(1):

• BindingDB Database