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

ID: ALA4552889

PubChem CID: 142727679

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-c2ccc(F)cc2)ccc1-c1cnc(NC2CC2)c2nccn12

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

Standard InChI Key:  NKXGUPHVNODLSQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.4449  -26.4886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1543  -26.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1543  -25.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7373  -25.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4449  -24.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2747  -24.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4578  -23.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1258  -24.7081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8637  -24.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5746  -25.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2871  -24.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2900  -24.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5744  -23.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8647  -24.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0289  -26.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0313  -27.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0025  -23.6311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7136  -24.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4261  -23.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7123  -24.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1332  -24.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2235  -24.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0267  -25.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4365  -24.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8864  -23.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8066  -25.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9847  -25.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5720  -26.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9761  -26.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8012  -26.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2143  -26.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6233  -28.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4446  -28.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1530  -23.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2541  -24.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6681  -25.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6655  -23.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0754  -24.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5641  -27.6934    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
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  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
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 23 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 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
 30 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4552889

   ---

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: -1.93

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