US9303033, S25, Table 37A, Compound 148

ID: ALA3986251

PubChem CID: 136506954

Max Phase: Preclinical

Molecular Formula: C28H34N10O4

Molecular Weight: 574.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N1CCC(c2ncccc2CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)CC1

Standard InChI:  InChI=1S/C28H34N10O4/c1-28(2,3)42-27(41)37-11-8-16(9-12-37)21-17(5-4-10-29-21)14-30-24-34-22-18(13-20-23(39)35-26(40)33-20)15-31-38(22)25(36-24)32-19-6-7-19/h4-5,10,13,15-16,19H,6-9,11-12,14H2,1-3H3,(H2,30,32,34,36)(H2,33,35,39,40)/b20-13-

Standard InChI Key:  QHRYVJWFEFZJIF-MOSHPQCFSA-N

Molfile:  

     RDKit          2D

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 24 29  1  0
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 32 33  1  0
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 35 36  1  0
 36 37  2  0
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 32 41  2  0
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 42 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3986251

   ---

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: 574.65

Molecular Weight (Monoisotopic): 574.2764

AlogP: 3.00

#Rotatable Bonds: 7

Polar Surface Area: 167.77

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.24

CX Basic pKa: 4.19

CX LogP: 1.47

CX LogD: 1.09

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -1.18

References

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

Source

Source(1):

• BindingDB Database