US8598217, 164

ID: ALA3660200

PubChem CID: 67292550

Max Phase: Preclinical

Molecular Formula: C25H21N7O

Molecular Weight: 435.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2nc(N3CCNCC3)ccc2[nH]1

Standard InChI:  InChI=1S/C25H21N7O/c33-23(25-29-20-5-6-22(30-24(20)31-25)32-11-9-26-10-12-32)16-7-8-28-21(13-16)19-15-27-14-17-3-1-2-4-18(17)19/h1-8,13-15,26H,9-12H2,(H,29,30,31)

Standard InChI Key:  WPTQTLKVJWJUIC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
    4.9261   -5.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4415   -7.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -7.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -9.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -9.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -7.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -6.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.2988  -11.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
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 17 18  2  0
 18  9  1  0
 18 13  1  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 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:

   

   ALA3660200

   (2-isoquinolin-4-ylpyridin-4-yl)-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone

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: 435.49

Molecular Weight (Monoisotopic): 435.1808

AlogP: 3.21

#Rotatable Bonds: 4

Polar Surface Area: 99.69

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: 2.42

CX LogD: 1.61

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -0.91

References

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

Source

Source(1):

• BindingDB Database