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

ID: ALA4744950

PubChem CID: 141429627

Max Phase: Preclinical

Molecular Formula: C23H17FN6O

Molecular Weight: 412.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc(F)cc2)cc1-n1cc(-c2cnc3cccnn23)cn1

Standard InChI:  InChI=1S/C23H17FN6O/c1-15-4-9-19(28-23(31)16-5-7-18(24)8-6-16)11-20(15)29-14-17(12-27-29)21-13-25-22-3-2-10-26-30(21)22/h2-14H,1H3,(H,28,31)

Standard InChI Key:  GKLDJIUKRHJMHG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.8445  -25.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526  -25.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2594  -24.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5508  -24.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378  -24.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9706  -25.9156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776  -25.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860  -25.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6763  -24.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3826  -26.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7982  -26.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7943  -25.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0862  -25.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365  -25.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947  -25.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475  -26.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555  -26.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549  -26.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282  -26.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456  -25.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644  -25.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350  -26.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593  -26.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539  -27.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186  -27.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943  -28.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054  -27.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5071  -27.1332    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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 15 16  2  0
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  2 17  1  0
 17 18  1  0
 18 19  2  0
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 20 21  2  0
 21 17  1  0
 19 22  1  0
 22 23  2  0
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 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
M  END

Alternative Forms

1. Parent:

   

   ALA4744950

   ---

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: 412.43

Molecular Weight (Monoisotopic): 412.1448

AlogP: 4.28

#Rotatable Bonds: 4

Polar Surface Area: 77.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.59

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -2.31

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