2-(4-(3-fluorophenoxy)phenyl)-7-(1-propioloylpiperidin-4-yl)-1H-imidazo[1,2-b]pyrazole-3-carboxamide

ID: ALA4876450

PubChem CID: 164627442

Max Phase: Preclinical

Molecular Formula: C26H22FN5O3

Molecular Weight: 471.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5cccc(F)c5)cc4)[nH]c23)CC1

Standard InChI:  InChI=1S/C26H22FN5O3/c1-2-22(33)31-12-10-16(11-13-31)21-15-29-32-24(25(28)34)23(30-26(21)32)17-6-8-19(9-7-17)35-20-5-3-4-18(27)14-20/h1,3-9,14-16,30H,10-13H2,(H2,28,34)

Standard InChI Key:  DMOQEZVGMLQMQW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   22.2349  -25.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2017  -28.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1690  -25.0717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 29 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876450

   ---

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: 471.49

Molecular Weight (Monoisotopic): 471.1707

AlogP: 3.70

#Rotatable Bonds: 5

Polar Surface Area: 105.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.95

CX Basic pKa: 0.16

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.11

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