US8598217, 189

ID: ALA3660205

PubChem CID: 66599599

Max Phase: Preclinical

Molecular Formula: C24H24N8O

Molecular Weight: 440.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCNCC4)ccc3[nH]2)ccc1C#N

Standard InChI:  InChI=1S/C24H24N8O/c1-14-21(15(2)31(3)30-14)18-12-16(4-5-17(18)13-25)22(33)24-27-19-6-7-20(28-23(19)29-24)32-10-8-26-9-11-32/h4-7,12,26H,8-11H2,1-3H3,(H,27,28,29)

Standard InChI Key:  XGCQSXXDPHVKNA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.9063  -10.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159  -11.9790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187  -11.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7883   -8.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3026    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  6  8  2  0
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 26 21  1  0
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 27 19  1  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3660205

   4-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine-2-carbonyl)-2-(1,3,5-trimethylpyrazol-4-yl)benzonitrile

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: 440.51

Molecular Weight (Monoisotopic): 440.2073

AlogP: 2.49

#Rotatable Bonds: 4

Polar Surface Area: 115.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.08

CX Basic pKa: 8.42

CX LogP: 2.10

CX LogD: 1.28

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -1.44

References

1.  (2013)  Imidazole derivatives and their use as modulators of cyclin dependent kinases, 

Source

Source(1):

• BindingDB Database