US9303033, Y12, Table 23A, Compound 111

ID: ALA3986928

PubChem CID: 137316441

Max Phase: Preclinical

Molecular Formula: C24H25N7O5S

Molecular Weight: 523.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CCCNC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)s1

Standard InChI:  InChI=1S/C24H25N7O5S/c1-2-36-20(32)4-3-9-25-23(34)18-8-7-17(37-18)15-11-19(27-14-5-6-14)31-21(28-15)13(12-26-31)10-16-22(33)30-24(35)29-16/h7-8,10-12,14,27H,2-6,9H2,1H3,(H,25,34)(H2,29,30,33,35)/b16-10-

Standard InChI Key:  ZIUXKOGDBQYUQZ-YBEGLDIGSA-N

Molfile:  

     RDKit          2D

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  1  2  1  0
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  3  4  1  0
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  7  8  1  0
  8  9  1  0
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 19 24  1  0
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 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 29  1  0
 34 35  2  0
 27 36  2  0
 36 24  1  0
 36 37  1  0
 37 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3986928

   ---

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: 523.58

Molecular Weight (Monoisotopic): 523.1638

AlogP: 2.29

#Rotatable Bonds: 10

Polar Surface Area: 155.82

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.24

CX Basic pKa: 1.04

CX LogP: 0.91

CX LogD: 0.53

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -1.30

References

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

Source

Source(1):

• BindingDB Database