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

ID: ALA4471413

PubChem CID: 142727716

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-c2ccccc2)ccc1-c1cnc(NC2CC2)c2ncnn12

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

Standard InChI Key:  NIBGMNSTTXRNEY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.3891  -10.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0
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  4 10  1  0
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 19 21  2  0
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 34 33  1  0
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 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:

   

   ALA4471413

   ---

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: 11.30

CX Basic pKa: 1.90

CX LogP: 5.81

CX LogD: 5.81

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.92

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