N-(4-methyl-3-(4-(pyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrazol-1-yl)phenyl)-4-(trifluoromethyl)benzamide

ID: ALA4743038

PubChem CID: 162646837

Max Phase: Preclinical

Molecular Formula: C24H17F3N6O

Molecular Weight: 462.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1-n1cc(-c2cnc3ccnn3c2)cn1

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

Standard InChI Key:  PIGRLCPKGBFTPO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   20.3117   -3.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0197   -3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7294   -3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7265   -2.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6050   -1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4377   -3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1448   -3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8531   -3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1435   -2.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8498   -4.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5573   -4.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2653   -4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7227   -4.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5221   -4.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4953   -3.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0926   -3.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2769   -3.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0824   -4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2605   -4.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8582   -3.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0502   -3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9532   -4.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7012   -5.0606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9742   -4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9766   -5.5272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.6808   -4.2993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.6784   -5.1178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  4  8  1  0
  8  9  1  0
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 24 27  1  0
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 26 27  1  0
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 28 29  1  0
 29 30  2  0
 30 26  1  0
 14 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743038

   ---

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: 1.60

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -2.05

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