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

ID: ALA4518128

PubChem CID: 142727690

Max Phase: Preclinical

Molecular Formula: C30H31FN8O

Molecular Weight: 538.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(F)c2)ccc1-c1cnc(NC2CC2)c2nccn12

Standard InChI:  InChI=1S/C30H31FN8O/c1-18-14-21(10-11-23(18)24-17-33-27(34-20-8-9-20)28-32-12-13-38(24)28)35-29(40)36-26-16-25(30(2,3)4)37-39(26)22-7-5-6-19(31)15-22/h5-7,10-17,20H,8-9H2,1-4H3,(H,33,34)(H2,35,36,40)

Standard InChI Key:  SZAZWXWOCZQLHD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.7098  -18.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7098  -18.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2928  -18.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0003  -17.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8302  -16.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0133  -16.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6812  -17.5391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4191  -17.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1301  -18.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8426  -17.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8454  -16.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1298  -16.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4202  -16.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5844  -19.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5867  -20.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5579  -16.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2691  -16.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9816  -16.4643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2678  -17.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6887  -16.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7790  -17.6902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5822  -17.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.9919  -17.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4419  -16.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3621  -18.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5401  -18.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1275  -19.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5315  -19.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3567  -19.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7698  -19.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1788  -20.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0001  -20.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7084  -16.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8095  -17.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2236  -17.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2209  -16.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6309  -17.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3062  -19.0941    0.0000 F   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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
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  4 10  1  0
  1 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
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 24 25  2  0
 25 26  1  0
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 23 27  1  0
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 29 30  2  0
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 31 32  2  0
 32 27  1  0
 33 17  1  0
 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:

   

   ALA4518128

   ---

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: 538.63

Molecular Weight (Monoisotopic): 538.2605

AlogP: 6.55

#Rotatable Bonds: 6

Polar Surface Area: 101.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.32

CX Basic pKa: 3.60

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -2.03

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