N-(3-(tert-butyl)-1-phenyl-1H-pyrazol-5-yl)-3-((8-(cyclopropylamino)imidazo[1,2-a]pyrazin-5-yl)oxy)-4-methylbenzamide

ID: ALA4468493

PubChem CID: 142727674

Max Phase: Preclinical

Molecular Formula: C30H31N7O2

Molecular Weight: 521.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1Oc1cnc(NC2CC2)c2nccn12

Standard InChI:  InChI=1S/C30H31N7O2/c1-19-10-11-20(16-23(19)39-26-18-32-27(33-21-12-13-21)28-31-14-15-36(26)28)29(38)34-25-17-24(30(2,3)4)35-37(25)22-8-6-5-7-9-22/h5-11,14-18,21H,12-13H2,1-4H3,(H,32,33)(H,34,38)

Standard InChI Key:  BSKLCTFKOPPFNI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4468493

   ---

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): 521.2539

AlogP: 6.14

#Rotatable Bonds: 7

Polar Surface Area: 98.37

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.34

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -1.67

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