US9303033, C19, Table 33A, Compound 126

ID: ALA3894600

Chembl Id: CHEMBL3894600

PubChem CID: 137289928

Max Phase: Preclinical

Molecular Formula: C21H23N9O2

Molecular Weight: 433.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1cccc(CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1

Standard InChI:  InChI=1S/C21H23N9O2/c1-29(2)15-5-3-4-12(8-15)10-22-19-26-17-13(9-16-18(31)27-21(32)25-16)11-23-30(17)20(28-19)24-14-6-7-14/h3-5,8-9,11,14H,6-7,10H2,1-2H3,(H2,22,24,26,28)(H2,25,27,31,32)/b16-9-

Standard InChI Key:  CLYQECODTMXYLU-SXGWCWSVSA-N

Alternative Forms

1. Parent:

   

   ALA3894600

   ---

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: 433.48

Molecular Weight (Monoisotopic): 433.1975

AlogP: 1.56

#Rotatable Bonds: 7

Polar Surface Area: 128.58

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.24

CX Basic pKa: 4.73

CX LogP: 1.28

CX LogD: 0.90

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: -1.32

References

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

Source

Source(1):

• BindingDB Database