US9303033, R11, Table 23A, Compound 78

ID: ALA3986306

PubChem CID: 137316456

Max Phase: Preclinical

Molecular Formula: C24H24N8O4S

Molecular Weight: 520.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCN(C(=O)c2ccc(-c3cc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)s2)CC1

Standard InChI:  InChI=1S/C24H24N8O4S/c1-13(33)30-6-8-31(9-7-30)23(35)19-5-4-18(37-19)16-11-20(26-15-2-3-15)32-21(27-16)14(12-25-32)10-17-22(34)29-24(36)28-17/h4-5,10-12,15,26H,2-3,6-9H2,1H3,(H2,28,29,34,36)/b17-10-

Standard InChI Key:  PLOQVCMOMPRCSG-YVLHZVERSA-N

Molfile:  

     RDKit          2D

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    3.6348   -8.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9531   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
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 19 24  1  0
 24 25  1  0
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 30 31  1  0
 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:

   

   ALA3986306

   ---

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: 520.58

Molecular Weight (Monoisotopic): 520.1641

AlogP: 1.52

#Rotatable Bonds: 5

Polar Surface Area: 141.04

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.24

CX Basic pKa: 1.04

CX LogP: -0.30

CX LogD: -0.68

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -1.43

References

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

Source

Source(1):

• BindingDB Database