N-(3-(4-(imidazo[1,2-b]pyridazin-3-yl)-1H-pyrazol-1-yl)-4-methylphenyl)-4-methoxybenzamide

ID: ALA4759869

PubChem CID: 141429630

Max Phase: Preclinical

Molecular Formula: C24H20N6O2

Molecular Weight: 424.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2ccc(C)c(-n3cc(-c4cnc5cccnn45)cn3)c2)cc1

Standard InChI:  InChI=1S/C24H20N6O2/c1-16-5-8-19(28-24(31)17-6-9-20(32-2)10-7-17)12-21(16)29-15-18(13-27-29)22-14-25-23-4-3-11-26-30(22)23/h3-15H,1-2H3,(H,28,31)

Standard InChI Key:  YUQQORHONQQVGR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   32.2859  -25.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2847  -26.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9928  -26.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7025  -26.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6996  -25.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9910  -24.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5781  -24.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4108  -26.4356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1179  -26.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8262  -26.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1166  -25.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8229  -27.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5304  -27.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2384  -27.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2345  -26.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5264  -26.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5767  -26.4366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8350  -26.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2877  -26.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6958  -27.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4952  -27.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4684  -26.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9858  -26.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2046  -26.2825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9753  -27.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1995  -27.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5941  -27.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7588  -28.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5346  -28.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1457  -28.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9473  -27.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9497  -28.4704    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  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 26  2  0
 25 22  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 14 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4759869

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 424.46

Molecular Weight (Monoisotopic): 424.1648

AlogP: 4.15

#Rotatable Bonds: 5

Polar Surface Area: 86.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.59

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -2.01

References

1. Hu L,Cao T,Lv Y,Ding Y,Yang L,Zhang Q,Guo M.  (2016)  Design, synthesis, and biological activity of 4-(imidazo[1,2-b]pyridazin-3-yl)-1H-pyrazol-1-yl-phenylbenzamide derivatives as BCR-ABL kinase inhibitors.,  26  (23.0): [PMID:28029512] [10.1016/j.bmcl.2016.10.007]

Source

Source(1):

• Scientific Literature