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

ID: ALA4586372

PubChem CID: 142727681

Max Phase: Preclinical

Molecular Formula: C30H32N8O

Molecular Weight: 520.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)ccc1-c1cnc(NC2CC2)c2nccn12

Standard InChI:  InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39)

Standard InChI Key:  LEVZCGPPIDIGHW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 36 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4586372

   ---

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: 520.64

Molecular Weight (Monoisotopic): 520.2699

AlogP: 6.41

#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: 5.41

CX LogD: 5.41

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -1.79

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