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

ID: ALA4743300

PubChem CID: 141429632

Max Phase: Preclinical

Molecular Formula: C23H17FN6O

Molecular Weight: 412.43

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H17FN6O/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:  HKYQXYREUDVVCX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   32.1951  -16.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1939  -17.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9020  -18.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6117  -17.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6088  -16.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9002  -16.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4873  -16.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3200  -18.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0271  -17.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7354  -18.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0258  -16.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7321  -18.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4396  -19.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1476  -18.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1437  -18.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4356  -17.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4859  -18.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7442  -17.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1969  -18.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6050  -19.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4044  -18.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3776  -18.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8950  -17.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1138  -18.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8845  -19.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1087  -18.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5033  -19.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6680  -20.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4438  -20.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0549  -19.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4405  -20.2027    0.0000 F   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
 13 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743300

   ---

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: -2.41

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