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

ID: ALA4762806

PubChem CID: 141429631

Max Phase: Preclinical

Molecular Formula: C24H17F3N6O

Molecular Weight: 462.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cnc3cccnn23)cn1

Standard InChI:  InChI=1S/C24H17F3N6O/c1-15-7-8-19(31-23(34)16-4-2-5-18(10-16)24(25,26)27)11-20(15)32-14-17(12-30-32)21-13-28-22-6-3-9-29-33(21)22/h2-14H,1H3,(H,31,34)

Standard InChI Key:  REKRJPDVODUIMJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.9034  -16.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023  -17.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103  -17.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200  -17.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3172  -16.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1956  -16.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0283  -17.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7354  -17.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4438  -17.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341  -16.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4404  -18.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1479  -19.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8560  -18.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1127  -18.5936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860  -18.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034  -17.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222  -17.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928  -18.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170  -18.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117  -18.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763  -19.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521  -20.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632  -19.5026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1488  -19.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4416  -20.2282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8570  -20.2267    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1435  -20.6320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  3  4  2  0
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  6  1  1  0
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  8  9  1  0
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  2 17  1  0
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 22 23  2  0
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 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
 13 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4762806

   ---

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: 462.44

Molecular Weight (Monoisotopic): 462.1416

AlogP: 5.16

#Rotatable Bonds: 4

Polar Surface Area: 77.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.59

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -2.23

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