General Information of the Compound
Compound ID
CP0545983
Compound Name
N-[3-[[2-[3-methyl-4-[(4-methylphenyl)sulfonylamino]anilino]-5-nitropyrimidin-4-yl]amino]phenyl]prop-2-enamide
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Structure
Formula
C27H25N7O5S
Molecular Weight
559.608
Canonical SMILES
Cc1ccc(cc1)S(=O)(=O)Nc1ccc(Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)[N+]([O-])=O)cc1C
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InChI
InChI=1S/C27H25N7O5S/c1-4-25(35)29-19-6-5-7-20(15-19)30-26-24(34(36)37)16-28-27(32-26)31-21-10-13-23(18(3)14-21)33-40(38,39)22-11-8-17(2)9-12-22/h4-16,33H,1H2,2-3H3,(H,29,35)(H2,28,30,31,32)
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InChIKey
WEOSNZZPTRHAKX-UHFFFAOYSA-N
Physicochemical Property
logP
5.41414
Rotatable Bonds
10
Heavy Atom Count
40
Polar Areas
168.25
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
9
Complexity
40

"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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PubChem ID
CID: 137655908
ChEMBL ID
CHEMBL4094611
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
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 48.6 nM
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