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

ID: ALA4456854

PubChem CID: 142727702

Max Phase: Preclinical

Molecular Formula: C29H30N10O3

Molecular Weight: 566.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc([N+](=O)[O-])c2)ccc1-c1cnc(NC2CC2)c2ncnn12

Standard InChI:  InChI=1S/C29H30N10O3/c1-17-12-19(10-11-22(17)23-15-30-26(33-18-8-9-18)27-31-16-32-38(23)27)34-28(40)35-25-14-24(29(2,3)4)36-37(25)20-6-5-7-21(13-20)39(41)42/h5-7,10-16,18H,8-9H2,1-4H3,(H,30,33)(H2,34,35,40)

Standard InChI Key:  WTANOUKNZXAERM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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  5  1  1  0
  1  2  2  0
  2  3  1  0
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  4  6  1  0
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  4 10  1  0
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 25 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 40 41  2  0
 40 42  1  0
 29 40  1  0
M  CHG  2  40   1  42  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4456854

   ---

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: 566.63

Molecular Weight (Monoisotopic): 566.2502

AlogP: 5.71

#Rotatable Bonds: 7

Polar Surface Area: 157.20

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.30

CX Basic pKa: 1.89

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: -2.12

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