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

ID: ALA4526846

PubChem CID: 155544178

Max Phase: Preclinical

Molecular Formula: C31H31N9O2

Molecular Weight: 561.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C#N)c2)ccc1Oc1cnc(NC2CC2)c2nccn12

Standard InChI:  InChI=1S/C31H31N9O2/c1-19-14-22(10-11-24(19)42-27-18-34-28(35-21-8-9-21)29-33-12-13-39(27)29)36-30(41)37-26-16-25(31(2,3)4)38-40(26)23-7-5-6-20(15-23)17-32/h5-7,10-16,18,21H,8-9H2,1-4H3,(H,34,35)(H2,36,37,41)

Standard InChI Key:  WUMNDTDFFMQBMZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4526846

   ---

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: 561.65

Molecular Weight (Monoisotopic): 561.2601

AlogP: 6.40

#Rotatable Bonds: 7

Polar Surface Area: 134.19

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.47

CX Basic pKa: 3.33

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -2.01

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