US9303033, C12, Table 23A, Compound 89

ID: ALA3985773

PubChem CID: 137306361

Max Phase: Preclinical

Molecular Formula: C23H25N7O4S

Molecular Weight: 495.57

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H25N7O4S/c1-2-8-34-9-7-24-22(32)18-6-5-17(35-18)15-11-19(26-14-3-4-14)30-20(27-15)13(12-25-30)10-16-21(31)29-23(33)28-16/h5-6,10-12,14,26H,2-4,7-9H2,1H3,(H,24,32)(H2,28,29,31,33)/b16-10-

Standard InChI Key:  ZITVOIZIQJRPAY-YBEGLDIGSA-N

Molfile:  

     RDKit          2D

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    3.9641  -12.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587  -11.0477    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
  2  3  1  0
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  8  9  2  0
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 17 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 27  1  0
 32 33  2  0
 25 34  2  0
 34 22  1  0
 34 35  1  0
 35 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3985773

   ---

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: 495.57

Molecular Weight (Monoisotopic): 495.1689

AlogP: 2.37

#Rotatable Bonds: 10

Polar Surface Area: 138.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.24

CX Basic pKa: 1.04

CX LogP: 1.23

CX LogD: 0.85

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.19

Np Likeness Score: -1.54

References

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

Source

Source(1):

• BindingDB Database