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

ID: ALA4877720

PubChem CID: 164628044

Max Phase: Preclinical

Molecular Formula: C26H26N6O3

Molecular Weight: 470.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)n(N)c23)CC1

Standard InChI:  InChI=1S/C26H26N6O3/c1-2-22(33)30-14-12-17(13-15-30)21-16-29-32-24(25(27)34)23(31(28)26(21)32)18-8-10-20(11-9-18)35-19-6-4-3-5-7-19/h2-11,16-17H,1,12-15,28H2,(H2,27,34)

Standard InChI Key:  WNFOHBOJEDUNQG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877720

   ---

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: 470.53

Molecular Weight (Monoisotopic): 470.2066

AlogP: 3.30

#Rotatable Bonds: 6

Polar Surface Area: 120.88

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.85

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -0.84

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