US9303033, B19, Table 33A, Compound 125

ID: ALA3896981

Chembl Id: CHEMBL3896981

PubChem CID: 137303152

Max Phase: Preclinical

Molecular Formula: C21H22N10O2

Molecular Weight: 446.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N4CCN(c5ccccn5)CC4)nc23)N1

Standard InChI:  InChI=1S/C21H22N10O2/c32-18-15(25-21(33)27-18)11-13-12-23-31-17(13)26-19(28-20(31)24-14-4-5-14)30-9-7-29(8-10-30)16-3-1-2-6-22-16/h1-3,6,11-12,14H,4-5,7-10H2,(H,24,26,28)(H2,25,27,32,33)/b15-11-

Standard InChI Key:  QWFLYCLHOJGNTP-PTNGSMBKSA-N

Alternative Forms

1. Parent:

   

   ALA3896981

   ---

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: 446.48

Molecular Weight (Monoisotopic): 446.1927

AlogP: 0.60

#Rotatable Bonds: 5

Polar Surface Area: 132.68

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.30

CX Basic pKa: 6.36

CX LogP: 0.90

CX LogD: 0.77

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.56

References

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

Source

Source(1):

• BindingDB Database