7-(3-acrylamidophenyl)-2-(4-phenoxyphenyl)-1H-imidazo[1,2-b]pyrazole-3-carboxamide

ID: ALA4878459

PubChem CID: 164628335

Max Phase: Preclinical

Molecular Formula: C27H21N5O3

Molecular Weight: 463.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(-c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)c1

Standard InChI:  InChI=1S/C27H21N5O3/c1-2-23(33)30-19-8-6-7-18(15-19)22-16-29-32-25(26(28)34)24(31-27(22)32)17-11-13-21(14-12-17)35-20-9-4-3-5-10-20/h2-16,31H,1H2,(H2,28,34)(H,30,33)

Standard InChI Key:  SAGAICSJEYDLRC-UHFFFAOYSA-N

Molfile:  

 
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   24.5359   -2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4878459

   ---

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: 463.50

Molecular Weight (Monoisotopic): 463.1644

AlogP: 5.01

#Rotatable Bonds: 7

Polar Surface Area: 114.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.89

CX Basic pKa: ┄

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -0.95

References

1. Zhang D, Xu G, Zhao J, Wang Y, Wu X, He X, Li W, Zhang S, Yang S, Ma C, Jiang Y, Ding Q..  (2021)  Structure-activity relationship investigation for imidazopyrazole-3-carboxamide derivatives as novel selective inhibitors of Bruton's tyrosine kinase.,  225  [PMID:34391034] [10.1016/j.ejmech.2021.113724]

Source

Source(1):

• Scientific Literature