General Information of the Compound
Compound ID
CP0110916
Compound Name
2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
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Structure
Formula
C30H32F3N9OS
Molecular Weight
623.709
Canonical SMILES
CC1CCCN(Cc2cc(Nc3nc(C)cn4c(cnc34)-c3cnn(CC(=O)NCc4cccc(c4)C(F)(F)F)c3)sn2)C1
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InChI
InChI=1S/C30H32F3N9OS/c1-19-5-4-8-40(14-19)17-24-10-27(44-39-24)38-28-29-35-13-25(42(29)15-20(2)37-28)22-12-36-41(16-22)18-26(43)34-11-21-6-3-7-23(9-21)30(31,32)33/h3,6-7,9-10,12-13,15-16,19H,4-5,8,11,14,17-18H2,1-2H3,(H,34,43)(H,37,38)
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InChIKey
ZFTVPSJPUDCIHD-UHFFFAOYSA-N
Physicochemical Property
logP
5.66842
Rotatable Bonds
9
Heavy Atom Count
44
Polar Areas
105.27
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Complexity
44

"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: 44177837
SID: 85166914
ChEMBL ID
CHEMBL2023298
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: PT01223, Aurora kinase B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
EC50 > 1000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 35 nM