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

ID: ALA4436013

PubChem CID: 142727706

Max Phase: Preclinical

Molecular Formula: C30H31ClN8O

Molecular Weight: 555.09

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H31ClN8O/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:  LZZJNTYYQVVLLF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.0764  -24.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1653  -26.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8087  -27.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170  -23.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6181  -24.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0322  -24.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4395  -24.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148  -26.0114    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
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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:

   

   ALA4436013

   ---

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: 555.09

Molecular Weight (Monoisotopic): 554.2309

AlogP: 7.06

#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: 6.01

CX LogD: 6.01

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -1.98

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