US9394309, 5

ID: ALA3972985

PubChem CID: 136409114

Max Phase: Preclinical

Molecular Formula: C23H17F3N6O

Molecular Weight: 450.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1ccn2nc(-c3cn[nH]c3)cc12

Standard InChI:  InChI=1S/C23H17F3N6O/c1-14-5-6-18(29-22(33)15-3-2-4-17(9-15)23(24,25)26)10-20(14)31-7-8-32-21(31)11-19(30-32)16-12-27-28-13-16/h2-13H,1H3,(H,27,28)(H,29,33)

Standard InChI Key:  RCWTUZGCUQHAMR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.1265   -2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -4.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1398   -5.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -7.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1750   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8565   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9973   -1.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4236   -3.0648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282   -2.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  5  6  1  0
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  7  8  2  0
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  9 10  2  0
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 15 16  1  0
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 15 18  1  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
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 26 27  1  0
 27 28  2  0
 28 21  1  0
 28 24  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 29  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3972985

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 450.42

Molecular Weight (Monoisotopic): 450.1416

AlogP: 5.09

#Rotatable Bonds: 4

Polar Surface Area: 80.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.94

CX Basic pKa: 2.02

CX LogP: 5.56

CX LogD: 5.56

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -2.12

References

1.  (2016)  Substituted phenylimidazopyrazoles and their use, 

Source

Source(1):

• BindingDB Database