US8598217, 166

ID: ALA3660207

PubChem CID: 66608953

Max Phase: Preclinical

Molecular Formula: C27H21N7O

Molecular Weight: 459.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(C(=O)c2nc3nc(N4CCNCC4)ccc3[nH]2)cc1-c1cncc2ccccc12

Standard InChI:  InChI=1S/C27H21N7O/c28-14-18-6-5-17(13-21(18)22-16-30-15-19-3-1-2-4-20(19)22)25(35)27-31-23-7-8-24(32-26(23)33-27)34-11-9-29-10-12-34/h1-8,13,15-16,29H,9-12H2,(H,31,32,33)

Standard InChI Key:  RSAQLGNUSSDKPJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.8888   -5.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2168   -9.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2300   -6.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -5.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401  -10.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0574  -12.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574  -12.9556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987  -11.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401  -10.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
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  9 10  2  0
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 20 11  1  0
 20 15  1  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 21  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3660207

   2-Isoquinolin-4-yl-4-(5-piperazin-1-yl-3H-imidazo[4,5-b]pyridine-2-carbonyl)-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: 459.51

Molecular Weight (Monoisotopic): 459.1808

AlogP: 3.69

#Rotatable Bonds: 4

Polar Surface Area: 110.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.08

CX Basic pKa: 8.42

CX LogP: 3.11

CX LogD: 2.29

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -1.08

References

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

Source

Source(1):

• BindingDB Database