1-(3-(tert-Butyl)-1-phenyl-1H-pyrazol-5-yl)-3-(4-((8-(cyclopropylamino)imidazo[1,2-a]pyrazin-5-yl)oxy)-3-methylphenyl)urea

ID: ALA4529499

PubChem CID: 142727684

Max Phase: Preclinical

Molecular Formula: C30H32N8O2

Molecular Weight: 536.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)ccc1Oc1cnc(NC2CC2)c2nccn12

Standard InChI:  InChI=1S/C30H32N8O2/c1-19-16-21(12-13-23(19)40-26-18-32-27(33-20-10-11-20)28-31-14-15-37(26)28)34-29(39)35-25-17-24(30(2,3)4)36-38(25)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39)

Standard InChI Key:  QQCYPMURQYXCMT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   36.0192   -9.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   38.8794  -11.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4708  -12.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.1482  -12.9777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   43.2658  -11.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7219  -11.5178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9447  -11.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9447  -10.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7219  -10.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.7749  -12.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0296  -13.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4818  -13.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6834  -13.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4287  -12.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2855   -9.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5382  -10.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3695   -9.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5721   -9.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  7 11  1  0
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 19 20  1  0
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 13 19  2  0
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 22 23  1  0
 14 22  1  0
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  8 12  1  0
  4  5  1  0
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 27 28  2  0
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 26 30  1  0
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 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 31 36  2  0
 26 31  1  0
 37 38  1  0
 37 39  1  0
 28 37  1  0
  1 30  1  0
 37 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4529499

   ---

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: 536.64

Molecular Weight (Monoisotopic): 536.2648

AlogP: 6.53

#Rotatable Bonds: 7

Polar Surface Area: 110.40

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.47

CX Basic pKa: 3.33

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -1.80

References

1. Kang SJ, Lee JW, Chung SH, Jang SY, Choi J, Suh KH, Kim YH, Ham YJ, Min KH..  (2019)  Synthesis and anti-tumor activity of imidazopyrazines as TAK1 inhibitors.,  163  [PMID:30576901] [10.1016/j.ejmech.2018.12.025]

Source

Source(1):

• Scientific Literature