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

ID: ALA4475871

PubChem CID: 142727701

Max Phase: Preclinical

Molecular Formula: C29H30ClN9O

Molecular Weight: 556.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(Cl)c2)ccc1-c1cnc(NC2CC2)c2ncnn12

Standard InChI:  InChI=1S/C29H30ClN9O/c1-17-12-20(10-11-22(17)23-15-31-26(34-19-8-9-19)27-32-16-33-39(23)27)35-28(40)36-25-14-24(29(2,3)4)37-38(25)21-7-5-6-18(30)13-21/h5-7,10-16,19H,8-9H2,1-4H3,(H,31,34)(H2,35,36,40)

Standard InChI Key:  YSEDRDFARMEJPP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   33.4663   -9.1968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6493   -9.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3173   -9.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0552  -10.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.2205  -11.6490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2228  -12.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1940   -8.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9052   -9.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.9039  -10.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.3248   -9.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4151  -10.0136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.2183  -10.1847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.6280   -9.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0780   -8.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9982  -10.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1762  -10.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7635  -11.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1676  -12.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9928  -12.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4059  -11.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8149  -13.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6362  -13.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3445   -8.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4456   -9.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8597  -10.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.2669   -9.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9422  -11.4175    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
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  7  8  2  0
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  4 10  1  0
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 34 33  1  0
 17 34  1  0
 15 35  1  0
 25 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 29 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475871

   ---

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: 556.07

Molecular Weight (Monoisotopic): 555.2262

AlogP: 6.45

#Rotatable Bonds: 6

Polar Surface Area: 114.06

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.30

CX Basic pKa: 1.90

CX LogP: 6.42

CX LogD: 6.42

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -2.11

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