General Information of the Compound
Compound ID
CP0578300
Compound Name
1-amino-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)imidazo[1,2-b]pyrazole-3-carboxamide
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Formula
C26H26N6O3
Molecular Weight
470.533
Canonical SMILES
NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)n(N)c2c(cnn12)C1CCN(CC1)C(=O)C=C
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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)
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InChIKey
WNFOHBOJEDUNQG-UHFFFAOYSA-N
Physicochemical Property
logP
3.2998
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
120.88
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
35

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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ChEMBL ID
CHEMBL4877720
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01308, Tyrosine-protein kinase BTK
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 218 nM
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