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

ID: ALA4760801

PubChem CID: 141429628

Max Phase: Preclinical

Molecular Formula: C23H17ClN6O

Molecular Weight: 428.88

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H17ClN6O/c1-15-7-8-19(28-23(31)16-4-2-5-18(24)10-16)11-20(15)29-14-17(12-27-29)21-13-25-22-6-3-9-26-30(21)22/h2-14H,1H3,(H,28,31)

Standard InChI Key:  AZTXEXSCWBYKOB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.3005  -25.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0085  -26.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5938  -24.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4265  -26.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1336  -25.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8420  -26.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1323  -25.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8386  -27.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2503  -26.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5422  -25.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7115  -27.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5109  -27.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4842  -26.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0016  -25.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2204  -26.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9910  -27.2703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2152  -27.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6098  -27.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7745  -28.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5503  -28.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1614  -28.0666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5470  -28.3828    0.0000 Cl  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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 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
 13 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4760801

   ---

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: 428.88

Molecular Weight (Monoisotopic): 428.1152

AlogP: 4.80

#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: 4.52

CX LogD: 4.52

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -2.33

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