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

ID: ALA4591670

PubChem CID: 142727707

Max Phase: Preclinical

Molecular Formula: C29H31N9O

Molecular Weight: 521.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccnc2)ccc1-c1cnc(NC2CC2)c2nccn12

Standard InChI:  InChI=1S/C29H31N9O/c1-18-14-20(9-10-22(18)23-17-32-26(33-19-7-8-19)27-31-12-13-37(23)27)34-28(39)35-25-15-24(29(2,3)4)36-38(25)21-6-5-11-30-16-21/h5-6,9-17,19H,7-8H2,1-4H3,(H,32,33)(H2,34,35,39)

Standard InChI Key:  UEEWDXDODUYMDG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   34.2509   -4.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.3714   -3.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5544   -3.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1256   -5.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1279   -6.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0991   -2.8422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.8103   -3.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5228   -2.8445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.8090   -4.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2298   -3.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3201   -4.0704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.1233   -4.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.5331   -3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9831   -2.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9033   -4.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0813   -4.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6686   -5.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0727   -6.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8979   -6.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.3110   -5.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7199   -7.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5412   -7.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2496   -2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.1720   -3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  0
  1 16  1  0
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 19 21  2  0
 20 22  1  0
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 24 25  2  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
M  END

Alternative Forms

1. Parent:

   

   ALA4591670

   ---

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: 521.63

Molecular Weight (Monoisotopic): 521.2652

AlogP: 5.80

#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: 11.32

CX Basic pKa: 4.84

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.85

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