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

ID: ALA4540491

PubChem CID: 142727672

Max Phase: Preclinical

Molecular Formula: C31H34N8O

Molecular Weight: 534.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cnc(NC4CC4)c4nccn34)c(C)c2)cc1

Standard InChI:  InChI=1S/C31H34N8O/c1-19-6-11-23(12-7-19)39-27(17-26(37-39)31(3,4)5)36-30(40)35-22-10-13-24(20(2)16-22)25-18-33-28(34-21-8-9-21)29-32-14-15-38(25)29/h6-7,10-18,21H,8-9H2,1-5H3,(H,33,34)(H2,35,36,40)

Standard InChI Key:  KCQWPXDXUUXNRI-UHFFFAOYSA-N

Molfile:  

 
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   23.0046   -4.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4540491

   ---

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: 534.67

Molecular Weight (Monoisotopic): 534.2856

AlogP: 6.71

#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: 5.92

CX LogD: 5.92

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -1.80

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