General Information of the Compound
Compound ID
CP0539337
Compound Name
2-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[4-(morpholine-4-carbonyl)anilino]-1,3-thiazole-5-carboxamide
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Structure
Formula
C32H33N5O4S
Molecular Weight
583.714
Canonical SMILES
CC(C)(C)c1ccc(cc1)C(=O)Nc1cccc(c1)-c1nc(Nc2ccc(cc2)C(=O)N2CCOCC2)c(s1)C(N)=O
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InChI
InChI=1S/C32H33N5O4S/c1-32(2,3)23-11-7-20(8-12-23)29(39)35-25-6-4-5-22(19-25)30-36-28(26(42-30)27(33)38)34-24-13-9-21(10-14-24)31(40)37-15-17-41-18-16-37/h4-14,19,34H,15-18H2,1-3H3,(H2,33,38)(H,35,39)
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InChIKey
VWAFRPRINKYKJN-UHFFFAOYSA-N
Physicochemical Property
logP
5.6748
Rotatable Bonds
7
Heavy Atom Count
42
Polar Areas
126.65
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
42

"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: 155566610
ChEMBL ID
CHEMBL4587485
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 = 333 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000003 Ramos Homo sapiens (Human)  1
1
IC50 = 28430 nM
   TI
   LI
   LO
   TS