US9303033, D19, Table 33A, Compound 127

ID: ALA4115672

Chembl Id: CHEMBL4115672

PubChem CID: 137662369

Max Phase: Preclinical

Molecular Formula: C20H20N8O3

Molecular Weight: 420.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N[C@H](CO)c4ccccc4)nc23)N1

Standard InChI:  InChI=1S/C20H20N8O3/c29-10-15(11-4-2-1-3-5-11)23-18-25-16-12(8-14-17(30)26-20(31)24-14)9-21-28(16)19(27-18)22-13-6-7-13/h1-5,8-9,13,15,29H,6-7,10H2,(H2,22,23,25,27)(H2,24,26,30,31)/b14-8-/t15-/m1/s1

Standard InChI Key:  MAQURAHVKKRNQG-CKNOQMABSA-N

Alternative Forms

1. Parent:

   

   ALA4115672

   ---

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: 420.43

Molecular Weight (Monoisotopic): 420.1658

AlogP: 1.02

#Rotatable Bonds: 7

Polar Surface Area: 145.57

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.24

CX Basic pKa: 2.25

CX LogP: 0.54

CX LogD: 0.16

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: -0.81

References

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

Source

Source(1):

• BindingDB Database